# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_s5222r
_database_code_depnum_ccdc_archive 'CCDC 1999499'
loop_
_audit_author_name
_audit_author_address
'George F. S. Whitehead'
;Department of Chemistry, University of Manchester
United Kingdom
;
_audit_update_record             
;
2020-04-27 deposited with the CCDC.	2020-06-04 downloaded from the CCDC.
;
# end Validation Reply Form
_audit_creation_date             2019-11-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H83 Cl2 Cu N13 O9 Si, Cl'
_chemical_formula_sum            'C52 H83 Cl2 Cu N13 O9 Si'
_chemical_formula_weight         1196.84
_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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.9253(5)
_cell_length_b                   15.5724(9)
_cell_length_c                   25.2322(14)
_cell_angle_alpha                98.168(5)
_cell_angle_beta                 91.134(5)
_cell_angle_gamma                103.075(5)
_cell_volume                     3376.5(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6229
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      44.3470
_cell_measurement_theta_min      1.7720
_shelx_estimated_absorpt_T_max   0.981
_shelx_estimated_absorpt_T_min   0.877
_exptl_absorpt_coefficient_mu    1.815
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66996
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.177
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1270
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 -6 -10 0.0211
2 3 -15 0.0065
-2 -3 15 0.0065
5 -5 -6 0.0346
-5 5 6 0.0346
2 6 10 0.0211

_exptl_crystal_size_max          0.093
_exptl_crystal_size_mid          0.046
_exptl_crystal_size_min          0.013
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.9929 -5.9772 -9.9777 -0.8913 -0.4655 -0.3297
1.9984 2.9941 -14.9445 -0.4350 0.7086 -0.5576
-1.9984 -2.9941 14.9445 0.4350 -0.7086 0.5576
4.9867 -4.9894 -5.9745 0.1203 0.0304 -0.9892
-4.9867 4.9894 5.9745 -0.1203 -0.0304 0.9892
1.9929 5.9772 9.9777 0.8913 0.4655 0.3297

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0689
_diffrn_reflns_av_unetI/netI     0.0684
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            23647
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        44.703
_diffrn_reflns_theta_max         44.703
_diffrn_reflns_theta_min         1.771
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -52.00  -4.00   1.00   10.00    --  -43.90 -38.00 120.00   48
  2  ω    -84.00 -45.00   1.00   10.00    --  -43.90  76.00  30.00   39
  3  ω    -17.00  14.00   1.00   10.00    --  -43.90  76.00  30.00   31
  4  ω   -122.00 -71.00   1.00   10.00    --  -43.90 -76.00  30.00   51
  5  ω    -66.00 -10.00   1.00   10.00    --  -43.90 -76.00  30.00   56
  6  ω   -121.00 -20.00   1.00   10.00    --  -43.90 -76.00 -90.00  101
  7  ω    -84.00  -1.00   1.00   10.00    --  -43.90  76.00-120.00   83
  8  ω   -130.00  -4.00   1.00   10.00    --  -43.90 -76.00 120.00  126
  9  ω    -81.00   2.00   1.00   10.00    --  -43.90  76.00 120.00   83
 10  ω   -128.00 -88.00   1.00   10.00    --  -43.90 -76.00-180.00   40
 11  ω    -77.00 -10.00   1.00   10.00    --  -43.90 -76.00-180.00   67
 12  ω    -77.00  20.00   1.00   10.00    --  -43.90  57.00-120.00   97
 13  ω   -133.00  -5.00   1.00   10.00    --  -43.90 -38.00 -30.00  128
 14  ω    -72.00  24.00   1.00   10.00    --  -43.90  57.00  90.00   96
 15  ω    -84.00  37.00   1.00   10.00    --  -43.90  76.00 -30.00  121
 16  ω   -107.00  -5.00   1.00   10.00    --  -43.90 -76.00 -60.00  102
 17  ω   -133.00 -71.00   1.00   10.00    --  -43.90 -38.00 120.00   62
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1123232000
_diffrn_orient_matrix_UB_12      0.0284858000
_diffrn_orient_matrix_UB_13      0.0498338000
_diffrn_orient_matrix_UB_21      0.0702037000
_diffrn_orient_matrix_UB_22      0.0883954000
_diffrn_orient_matrix_UB_23      -0.0203199000
_diffrn_orient_matrix_UB_31      -0.1180929000
_diffrn_orient_matrix_UB_32      0.0439167000
_diffrn_orient_matrix_UB_33      0.0303202000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3936
_reflns_number_total             5344
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     44.45
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.717
_refine_diff_density_min         -0.369
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     663
_refine_ls_number_reflns         5344
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0924
_refine_ls_R_factor_gt           0.0716
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1303P)²+3.5044P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2020
_refine_ls_wR_factor_ref         0.2197
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C7(H7A,H7B), C6(H6A,H6B), C48(H48A,H48B), C49(H49A,H49B)
2.b Aromatic/amide H refined with riding coordinates:
 N12(H12), N7(H7), N13(H13), N11(H11), N8(H8), N10(H10), N9(H9), C15(H15),
 C12(H12A), C2(H2), C11(H11A), C9(H9A), C1(H1), C10(H10A), C4(H4), C3(H3)
2.c Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C46(H46A,H46B,H46C), C42(H42A,H42B,
 H42C), C41(H41A,H41B,H41C), C22(H22A,H22B,H22C), C45(H45A,H45B,H45C), C21(H21A,
 H21B,H21C), C34(H34A,H34B,H34C), C25(H25A,H25B,H25C), C38(H38A,H38B,H38C),
 C37(H37A,H37B,H37C), C30(H30A,H30B,H30C), C26(H26A,H26B,H26C), C33(H33A,H33B,
 H33C), C29(H29A,H29B,H29C), C51(H51A,H51B,H51C), C50(H50A,H50B,H50C), C52(H52A,
 H52B,H52C)
;
_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
Cu1 Cu 0.53170(13) 0.43394(8) 0.55180(4) 0.0833(5) Uani 1 1 d . . . . .
Cl1 Cl 0.6564(2) 0.57193(15) 0.54114(8) 0.0931(8) Uani 1 1 d . . . . .
Si1 Si 0.5017(3) 1.2387(2) 0.99477(14) 0.1216(11) Uani 1 1 d . . . . .
O2 O 0.9826(5) 0.7924(3) 0.8090(2) 0.0643(14) Uani 1 1 d . . . . .
O7 O 0.8664(5) 1.4087(3) 0.82453(19) 0.0664(14) Uani 1 1 d . . . . .
O1 O 0.6030(5) 0.6525(3) 0.80474(19) 0.0626(13) Uani 1 1 d . . . . .
O6 O 1.1774(5) 1.2810(3) 0.7636(2) 0.0719(15) Uani 1 1 d . . . . .
N6 N 0.5380(7) 0.4483(5) 0.7286(2) 0.0566(16) Uani 1 1 d . . . . .
N12 N 0.9418(7) 1.1973(3) 0.7714(2) 0.0540(15) Uani 1 1 d . . . . .
H12 H 0.889393 1.144550 0.773910 0.065 Uiso 1 1 calc R . . . .
N7 N 0.7745(7) 0.5674(3) 0.8046(2) 0.0634(17) Uani 1 1 d . . . . .
H7 H 0.790054 0.514526 0.797673 0.076 Uiso 1 1 calc R . . . .
O3 O 0.8699(6) 0.9147(4) 0.7210(2) 0.0848(16) Uani 1 1 d . . . . .
O5 O 1.1062(6) 1.1593(4) 0.8706(2) 0.0886(17) Uani 1 1 d . . . . .
N13 N 0.9584(6) 1.3112(4) 0.8661(3) 0.0614(16) Uani 1 1 d . . . . .
H13 H 0.972297 1.258005 0.863789 0.074 Uiso 1 1 calc R . . . .
O9 O 0.7417(7) 1.3601(4) 0.9320(2) 0.0915(17) Uiso 1 1 d . . . . .
O4 O 0.7283(6) 1.0433(4) 0.8201(3) 0.105(2) Uani 1 1 d . . . . .
N11 N 1.0668(7) 1.0615(4) 0.7947(3) 0.0693(18) Uani 1 1 d . . . . .
H11 H 1.024295 1.008269 0.779438 0.083 Uiso 1 1 calc R . . . .
N8 N 0.8707(7) 0.6947(4) 0.7390(3) 0.0680(18) Uani 1 1 d . . . . .
H8 H 0.830606 0.639809 0.726423 0.082 Uiso 1 1 calc R . . . .
N3 N 0.3534(9) 0.4640(7) 0.5898(3) 0.080(2) Uani 1 1 d . . . . .
N4 N 0.6310(8) 0.4352(6) 0.6522(3) 0.0804(19) Uani 1 1 d . . . . .
N5 N 0.6360(7) 0.4912(4) 0.6964(3) 0.0712(18) Uani 1 1 d . . . . .
N1 N 0.6737(10) 0.3680(6) 0.5141(3) 0.090(2) Uani 1 1 d . . . . .
N10 N 0.8561(9) 0.9449(4) 0.8429(3) 0.079(2) Uani 1 1 d . . . . .
H10 H 0.862338 0.890007 0.838343 0.094 Uiso 1 1 calc R . . . .
C16 C 0.5053(8) 0.4956(5) 0.7813(3) 0.0544(19) Uani 1 1 d . . . . .
N9 N 0.6946(8) 0.8204(4) 0.7595(3) 0.076(2) Uani 1 1 d . . . . .
H9 H 0.658595 0.766095 0.764140 0.091 Uiso 1 1 calc R . . . .
C43 C 0.8982(7) 1.3358(5) 0.8231(3) 0.0492(18) Uani 1 1 d . . . . .
O8 O 0.8976(7) 1.4960(4) 0.9483(2) 0.112(2) Uiso 1 1 d . . . . .
C19 C 0.6314(9) 0.5783(5) 0.7973(3) 0.0524(19) Uani 1 1 d . . . . .
C23 C 0.9205(8) 0.7153(6) 0.7904(4) 0.058(2) Uani 1 1 d . . . . .
N2 N 0.4242(8) 0.3090(4) 0.5620(3) 0.0782(19) Uani 1 1 d . . . . .
C39 C 1.0910(10) 1.2085(5) 0.7671(3) 0.062(2) Uani 1 1 d . . . . .
C44 C 1.0005(8) 1.3707(5) 0.9157(3) 0.062(2) Uani 1 1 d . . . . .
C20 C 0.9057(8) 0.6413(5) 0.8238(4) 0.065(2) Uani 1 1 d . . . . .
C15 C 0.4679(8) 0.3660(5) 0.7047(4) 0.0557(19) Uani 1 1 d . . . . .
H15 H 0.394184 0.324036 0.718641 0.067 Uiso 1 1 calc R . . . .
C40 C 0.8586(8) 1.2679(5) 0.7721(3) 0.058(2) Uani 1 1 d . . . . .
C35 C 1.0521(9) 1.0829(6) 0.8464(5) 0.072(2) Uani 1 1 d . . . . .
C17 C 0.3516(8) 0.5208(5) 0.7732(3) 0.075(2) Uani 1 1 d . . . . .
H17A H 0.359899 0.559203 0.746301 0.113 Uiso 1 1 calc GR . . . .
H17B H 0.325619 0.551164 0.806320 0.113 Uiso 1 1 calc GR . . . .
H17C H 0.272714 0.467731 0.761843 0.113 Uiso 1 1 calc GR . . . .
C18 C 0.4953(8) 0.4330(4) 0.8229(3) 0.061(2) Uani 1 1 d . . . . .
H18A H 0.412253 0.381657 0.812516 0.092 Uiso 1 1 calc GR . . . .
H18B H 0.477049 0.463372 0.857182 0.092 Uiso 1 1 calc GR . . . .
H18C H 0.590351 0.414335 0.825365 0.092 Uiso 1 1 calc GR . . . .
C31 C 0.7418(11) 0.9649(6) 0.8175(4) 0.082(3) Uani 1 1 d . . . . .
C14 C 0.5270(10) 0.3574(5) 0.6564(4) 0.067(2) Uani 1 1 d . . . . .
C46 C 1.0261(9) 1.3167(5) 0.9598(3) 0.076(2) Uiso 1 1 d . . . . .
H46A H 0.934323 1.271690 0.962276 0.115 Uiso 1 1 calc GR . . . .
H46B H 1.050012 1.355643 0.993404 0.115 Uiso 1 1 calc GR . . . .
H46C H 1.110066 1.288940 0.951261 0.115 Uiso 1 1 calc GR . . . .
C36 C 1.1521(8) 1.1242(5) 0.7621(4) 0.078(2) Uani 1 1 d . . . . .
C42 C 0.6881(7) 1.2229(4) 0.7729(3) 0.069(2) Uani 1 1 d . . . . .
H42A H 0.657920 1.179781 0.741136 0.103 Uiso 1 1 calc GR . . . .
H42B H 0.628057 1.266996 0.774058 0.103 Uiso 1 1 calc GR . . . .
H42C H 0.671150 1.193565 0.803964 0.103 Uiso 1 1 calc GR . . . .
C8 C 0.2337(13) 0.3928(8) 0.5926(4) 0.087(3) Uani 1 1 d . . . . .
C27 C 0.8150(11) 0.8384(6) 0.7296(3) 0.071(2) Uani 1 1 d . . . . .
C24 C 0.8813(11) 0.7614(6) 0.7033(4) 0.088(3) Uani 1 1 d . . . . .
C47 C 0.8685(10) 1.4135(6) 0.9318(3) 0.088(3) Uiso 1 1 d . . . . .
C41 C 0.8860(9) 1.3143(5) 0.7229(3) 0.081(2) Uani 1 1 d . . . . .
H41A H 0.993205 1.342813 0.722626 0.122 Uiso 1 1 calc GR . . . .
H41B H 0.825704 1.358324 0.723982 0.122 Uiso 1 1 calc GR . . . .
H41C H 0.856411 1.271253 0.691157 0.122 Uiso 1 1 calc GR . . . .
C32 C 0.9736(11) 1.0093(6) 0.8784(4) 0.090(3) Uani 1 1 d . . . . .
C13 C 0.4962(10) 0.2831(6) 0.6108(3) 0.087(3) Uani 1 1 d . . . . .
H13A H 0.427260 0.231525 0.621478 0.104 Uiso 1 1 calc R . . . .
H13B H 0.591980 0.266775 0.601405 0.104 Uiso 1 1 calc R . . . .
C28 C 0.6190(10) 0.8905(6) 0.7852(4) 0.096(3) Uani 1 1 d . . . . .
C12 C 0.3381(13) 0.5445(9) 0.6095(4) 0.095(3) Uani 1 1 d . . . . .
H12A H 0.419390 0.592872 0.607146 0.114 Uiso 1 1 calc R . . . .
C22 C 1.0522(8) 0.6059(5) 0.8159(5) 0.122(4) Uani 1 1 d . . . . .
H22A H 1.051360 0.560199 0.837827 0.183 Uiso 1 1 calc GR . . . .
H22B H 1.141086 0.653790 0.826071 0.183 Uiso 1 1 calc GR . . . .
H22C H 1.055658 0.581551 0.778928 0.183 Uiso 1 1 calc GR . . . .
C45 C 1.1466(10) 1.4384(6) 0.9112(3) 0.096(3) Uiso 1 1 d . . . . .
H45A H 1.222051 1.408898 0.895406 0.144 Uiso 1 1 calc GR . . . .
H45B H 1.184570 1.469317 0.946219 0.144 Uiso 1 1 calc GR . . . .
H45C H 1.126773 1.480277 0.889033 0.144 Uiso 1 1 calc GR . . . .
C21 C 0.8906(10) 0.6765(5) 0.8812(4) 0.094(3) Uani 1 1 d . . . . .
H21A H 0.794243 0.693779 0.885011 0.142 Uiso 1 1 calc GR . . . .
H21B H 0.973746 0.727374 0.892666 0.142 Uiso 1 1 calc GR . . . .
H21C H 0.894148 0.631036 0.902920 0.142 Uiso 1 1 calc GR . . . .
C5 C 0.6141(13) 0.2779(9) 0.4986(4) 0.100(3) Uani 1 1 d . . . . .
C7 C 0.2615(11) 0.3081(7) 0.5680(4) 0.092(3) Uani 1 1 d . . . . .
H7A H 0.208214 0.291563 0.532853 0.110 Uiso 1 1 calc R . . . .
H7B H 0.217986 0.262689 0.589561 0.110 Uiso 1 1 calc R . . . .
C2 C 0.9096(14) 0.3465(10) 0.4762(5) 0.111(3) Uani 1 1 d . . . . .
H2 H 1.010505 0.371614 0.468969 0.133 Uiso 1 1 calc R . . . .
C11 C 0.2070(17) 0.5604(8) 0.6336(4) 0.107(3) Uani 1 1 d . . . . .
H11A H 0.201359 0.618060 0.647577 0.129 Uiso 1 1 calc R . . . .
C9 C 0.0986(12) 0.4065(10) 0.6162(4) 0.108(3) Uani 1 1 d . . . . .
H9A H 0.016914 0.358059 0.618052 0.129 Uiso 1 1 calc R . . . .
C34 C 1.0952(13) 0.9626(6) 0.8944(4) 0.126(4) Uani 1 1 d . . . . .
H34A H 1.049841 0.916778 0.914883 0.189 Uiso 1 1 calc GR . . . .
H34B H 1.176671 1.005048 0.915770 0.189 Uiso 1 1 calc GR . . . .
H34C H 1.136000 0.936427 0.862832 0.189 Uiso 1 1 calc GR . . . .
C1 C 0.8195(15) 0.4000(8) 0.5043(4) 0.108(3) Uani 1 1 d . . . . .
H1 H 0.864093 0.459823 0.516307 0.129 Uiso 1 1 calc R . . . .
C25 C 1.0482(12) 0.7961(6) 0.6906(4) 0.125(4) Uani 1 1 d . . . . .
H25A H 1.106225 0.827283 0.722823 0.188 Uiso 1 1 calc GR . . . .
H25B H 1.052598 0.835985 0.664683 0.188 Uiso 1 1 calc GR . . . .
H25C H 1.090997 0.746890 0.676406 0.188 Uiso 1 1 calc GR . . . .
C10 C 0.0865(16) 0.4901(12) 0.6363(4) 0.115(4) Uani 1 1 d . . . . .
H10A H -0.003358 0.499252 0.651863 0.138 Uiso 1 1 calc R . . . .
C6 C 0.4508(12) 0.2498(6) 0.5129(4) 0.106(3) Uani 1 1 d . . . . .
H6A H 0.429320 0.188403 0.519430 0.127 Uiso 1 1 calc R . . . .
H6B H 0.382257 0.253629 0.483472 0.127 Uiso 1 1 calc R . . . .
C38 C 1.3238(9) 1.1478(5) 0.7789(5) 0.121(4) Uani 1 1 d . . . . .
H38A H 1.338328 1.174139 0.815912 0.182 Uiso 1 1 calc GR . . . .
H38B H 1.378202 1.189421 0.757240 0.182 Uiso 1 1 calc GR . . . .
H38C H 1.362625 1.094711 0.773920 0.182 Uiso 1 1 calc GR . . . .
C37 C 1.1249(11) 1.0808(6) 0.7028(4) 0.113(4) Uani 1 1 d . . . . .
H37A H 1.167488 1.029031 0.697491 0.170 Uiso 1 1 calc GR . . . .
H37B H 1.173889 1.122710 0.680455 0.170 Uiso 1 1 calc GR . . . .
H37C H 1.016247 1.063496 0.693571 0.170 Uiso 1 1 calc GR . . . .
C30 C 0.5074(11) 0.8477(6) 0.8232(5) 0.143(5) Uani 1 1 d . . . . .
H30A H 0.432746 0.798699 0.803515 0.214 Uiso 1 1 calc GR . . . .
H30B H 0.455903 0.890816 0.840729 0.214 Uiso 1 1 calc GR . . . .
H30C H 0.562516 0.826178 0.849595 0.214 Uiso 1 1 calc GR . . . .
C48 C 0.6226(11) 1.4064(7) 0.9565(4) 0.117(3) Uiso 1 1 d . . . . .
H48A H 0.656130 1.436767 0.992442 0.140 Uiso 1 1 calc R . . . .
H48B H 0.600520 1.449065 0.934707 0.140 Uiso 1 1 calc R . . . .
C26 C 0.7853(16) 0.7170(7) 0.6527(4) 0.162(6) Uani 1 1 d . . . . .
H26A H 0.810096 0.660864 0.640506 0.243 Uiso 1 1 calc GR . . . .
H26B H 0.806630 0.754694 0.625463 0.243 Uiso 1 1 calc GR . . . .
H26C H 0.677991 0.707202 0.659889 0.243 Uiso 1 1 calc GR . . . .
C33 C 0.8984(15) 1.0492(6) 0.9264(4) 0.148(5) Uani 1 1 d . . . . .
H33A H 0.814595 1.071915 0.914218 0.222 Uiso 1 1 calc GR . . . .
H33B H 0.973031 1.096891 0.947239 0.222 Uiso 1 1 calc GR . . . .
H33C H 0.860236 1.004027 0.948204 0.222 Uiso 1 1 calc GR . . . .
C4 C 0.6997(19) 0.2245(8) 0.4717(5) 0.135(4) Uani 1 1 d . . . . .
H4 H 0.656092 0.164134 0.461383 0.161 Uiso 1 1 calc R . . . .
C29 C 0.5374(12) 0.9249(6) 0.7427(6) 0.170(6) Uani 1 1 d . . . . .
H29A H 0.611151 0.951314 0.719066 0.255 Uiso 1 1 calc GR . . . .
H29B H 0.486293 0.968840 0.759438 0.255 Uiso 1 1 calc GR . . . .
H29C H 0.462843 0.876360 0.722592 0.255 Uiso 1 1 calc GR . . . .
C3 C 0.8485(18) 0.2588(12) 0.4599(4) 0.139(4) Uani 1 1 d . . . . .
H3 H 0.905887 0.222753 0.441258 0.167 Uiso 1 1 calc R . . . .
C49 C 0.4897(13) 1.3331(7) 0.9571(5) 0.136(4) Uiso 1 1 d . . . . .
H49A H 0.459125 1.307359 0.920096 0.163 Uiso 1 1 calc R . . . .
H49B H 0.406451 1.358517 0.971328 0.163 Uiso 1 1 calc R . . . .
C51 C 0.3103(13) 1.1817(8) 1.0121(5) 0.150(4) Uiso 1 1 d . . . . .
H51A H 0.261294 1.224170 1.031758 0.226 Uiso 1 1 calc GR . . . .
H51B H 0.320079 1.137087 1.033796 0.226 Uiso 1 1 calc GR . . . .
H51C H 0.249182 1.153792 0.979912 0.226 Uiso 1 1 calc GR . . . .
C50 C 0.5647(16) 1.1557(9) 0.9412(5) 0.176(5) Uiso 1 1 d . . . . .
H50A H 0.481923 1.130837 0.914625 0.264 Uiso 1 1 calc GR . . . .
H50B H 0.590858 1.108694 0.957623 0.264 Uiso 1 1 calc GR . . . .
H50C H 0.652882 1.185908 0.924419 0.264 Uiso 1 1 calc GR . . . .
C52 C 0.6362(16) 1.2739(10) 1.0494(6) 0.190(6) Uiso 1 1 d . . . . .
H52A H 0.732455 1.304757 1.037572 0.285 Uiso 1 1 calc GR . . . .
H52B H 0.650885 1.223014 1.064489 0.285 Uiso 1 1 calc GR . . . .
H52C H 0.599035 1.313268 1.076025 0.285 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 Cl1 2.241(2) . ?
Cu1 N3 1.985(8) . ?
Cu1 N1 1.981(8) . ?
Cu1 N2 2.020(6) . ?
Si1 C49 1.882(12) . ?
Si1 C51 1.831(12) . ?
Si1 C50 1.918(13) . ?
Si1 C52 1.750(15) . ?
O2 C23 1.223(8) . ?
O7 C43 1.227(8) . ?
O1 C19 1.227(8) . ?
O6 C39 1.230(8) . ?
N6 N5 1.337(7) . ?
N6 C16 1.495(8) . ?
N6 C15 1.341(8) . ?
N12 H12 0.8600 . ?
N12 C39 1.312(8) . ?
N12 C40 1.458(8) . ?
N7 H7 0.8600 . ?
N7 C19 1.338(8) . ?
N7 C20 1.462(9) . ?
O3 C27 1.231(9) . ?
O5 C35 1.243(9) . ?
N13 H13 0.8600 . ?
N13 C43 1.340(9) . ?
N13 C44 1.437(9) . ?
O9 C47 1.245(9) . ?
O9 C48 1.509(10) . ?
O4 C31 1.245(9) . ?
N11 H11 0.8600 . ?
N11 C35 1.318(10) . ?
N11 C36 1.457(10) . ?
N8 H8 0.8600 . ?
N8 C23 1.334(9) . ?
N8 C24 1.458(10) . ?
N3 C8 1.366(11) . ?
N3 C12 1.318(11) . ?
N4 N5 1.309(8) . ?
N4 C14 1.369(9) . ?
N1 C5 1.378(12) . ?
N1 C1 1.326(11) . ?
N10 H10 0.8600 . ?
N10 C31 1.314(10) . ?
N10 C32 1.463(10) . ?
C16 C19 1.506(9) . ?
C16 C17 1.527(9) . ?
C16 C18 1.522(9) . ?
N9 H9 0.8600 . ?
N9 C27 1.326(10) . ?
N9 C28 1.489(10) . ?
C43 C40 1.526(9) . ?
O8 C47 1.258(9) . ?
C23 C20 1.505(10) . ?
N2 C13 1.522(10) . ?
N2 C7 1.460(10) . ?
N2 C6 1.494(10) . ?
C39 C36 1.522(10) . ?
C44 C46 1.528(10) . ?
C44 C47 1.515(11) . ?
C44 C45 1.498(10) . ?
C20 C22 1.535(10) . ?
C20 C21 1.495(11) . ?
C15 H15 0.9300 . ?
C15 C14 1.338(10) . ?
C40 C42 1.526(9) . ?
C40 C41 1.519(10) . ?
C35 C32 1.541(12) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C31 C28 1.526(12) . ?
C14 C13 1.484(11) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C36 C38 1.529(11) . ?
C36 C37 1.542(12) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C8 C7 1.453(12) . ?
C8 C9 1.401(13) . ?
C27 C24 1.529(12) . ?
C24 C25 1.522(12) . ?
C24 C26 1.510(12) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C32 C34 1.514(12) . ?
C32 C33 1.521(12) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C28 C30 1.508(12) . ?
C28 C29 1.508(13) . ?
C12 H12A 0.9300 . ?
C12 C11 1.384(13) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C5 C6 1.491(13) . ?
C5 C4 1.372(14) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C2 H2 0.9300 . ?
C2 C1 1.415(13) . ?
C2 C3 1.351(15) . ?
C11 H11A 0.9300 . ?
C11 C10 1.361(14) . ?
C9 H9A 0.9300 . ?
C9 C10 1.358(14) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C1 H1 0.9300 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C10 H10A 0.9300 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C48 C49 1.449(13) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C4 H4 0.9300 . ?
C4 C3 1.370(15) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C3 H3 0.9300 . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Cu1 Cl1 98.7(3) . . ?
N3 Cu1 N2 82.3(3) . . ?
N1 Cu1 Cl1 98.0(3) . . ?
N1 Cu1 N3 163.2(4) . . ?
N1 Cu1 N2 81.1(4) . . ?
N2 Cu1 Cl1 178.6(2) . . ?
C49 Si1 C50 102.5(6) . . ?
C51 Si1 C49 111.0(5) . . ?
C51 Si1 C50 105.4(6) . . ?
C52 Si1 C49 111.5(6) . . ?
C52 Si1 C51 114.0(7) . . ?
C52 Si1 C50 111.7(7) . . ?
N5 N6 C16 120.5(7) . . ?
N5 N6 C15 111.4(6) . . ?
C15 N6 C16 127.7(7) . . ?
C39 N12 H12 117.7 . . ?
C39 N12 C40 124.6(6) . . ?
C40 N12 H12 117.7 . . ?
C19 N7 H7 118.5 . . ?
C19 N7 C20 123.0(6) . . ?
C20 N7 H7 118.5 . . ?
C43 N13 H13 118.8 . . ?
C43 N13 C44 122.4(6) . . ?
C44 N13 H13 118.8 . . ?
C47 O9 C48 111.1(7) . . ?
C35 N11 H11 118.6 . . ?
C35 N11 C36 122.8(7) . . ?
C36 N11 H11 118.6 . . ?
C23 N8 H8 118.6 . . ?
C23 N8 C24 122.7(6) . . ?
C24 N8 H8 118.6 . . ?
C8 N3 Cu1 114.6(8) . . ?
C12 N3 Cu1 126.6(8) . . ?
C12 N3 C8 118.6(9) . . ?
N5 N4 C14 109.0(6) . . ?
N4 N5 N6 106.1(6) . . ?
C5 N1 Cu1 115.4(8) . . ?
C1 N1 Cu1 127.3(9) . . ?
C1 N1 C5 117.2(9) . . ?
C31 N10 H10 117.7 . . ?
C31 N10 C32 124.5(7) . . ?
C32 N10 H10 117.7 . . ?
N6 C16 C19 109.2(6) . . ?
N6 C16 C17 106.6(6) . . ?
N6 C16 C18 108.9(5) . . ?
C19 C16 C17 110.2(6) . . ?
C19 C16 C18 110.9(6) . . ?
C18 C16 C17 110.9(6) . . ?
C27 N9 H9 118.7 . . ?
C27 N9 C28 122.7(7) . . ?
C28 N9 H9 118.7 . . ?
O7 C43 N13 122.2(6) . . ?
O7 C43 C40 119.4(7) . . ?
N13 C43 C40 118.3(7) . . ?
O1 C19 N7 121.5(6) . . ?
O1 C19 C16 121.1(7) . . ?
N7 C19 C16 117.4(7) . . ?
O2 C23 N8 120.1(7) . . ?
O2 C23 C20 121.3(8) . . ?
N8 C23 C20 118.5(8) . . ?
C13 N2 Cu1 110.1(5) . . ?
C7 N2 Cu1 107.2(5) . . ?
C7 N2 C13 111.9(6) . . ?
C7 N2 C6 112.6(7) . . ?
C6 N2 Cu1 105.7(5) . . ?
C6 N2 C13 109.1(7) . . ?
O6 C39 N12 123.3(7) . . ?
O6 C39 C36 120.7(7) . . ?
N12 C39 C36 115.9(7) . . ?
N13 C44 C46 109.0(6) . . ?
N13 C44 C47 109.6(6) . . ?
N13 C44 C45 110.5(6) . . ?
C47 C44 C46 106.8(6) . . ?
C45 C44 C46 108.6(6) . . ?
C45 C44 C47 112.2(7) . . ?
N7 C20 C23 111.6(7) . . ?
N7 C20 C22 107.3(6) . . ?
N7 C20 C21 110.3(7) . . ?
C23 C20 C22 105.8(7) . . ?
C21 C20 C23 109.8(6) . . ?
C21 C20 C22 111.9(8) . . ?
N6 C15 H15 127.4 . . ?
C14 C15 N6 105.2(7) . . ?
C14 C15 H15 127.4 . . ?
N12 C40 C43 111.8(6) . . ?
N12 C40 C42 106.2(5) . . ?
N12 C40 C41 111.9(6) . . ?
C43 C40 C42 106.7(6) . . ?
C41 C40 C43 110.3(6) . . ?
C41 C40 C42 109.7(6) . . ?
O5 C35 N11 122.0(8) . . ?
O5 C35 C32 119.1(9) . . ?
N11 C35 C32 118.8(8) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O4 C31 N10 121.7(9) . . ?
O4 C31 C28 118.8(10) . . ?
N10 C31 C28 119.5(8) . . ?
N4 C14 C13 119.9(8) . . ?
C15 C14 N4 108.2(7) . . ?
C15 C14 C13 131.9(8) . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N11 C36 C39 110.7(6) . . ?
N11 C36 C38 110.5(8) . . ?
N11 C36 C37 108.2(7) . . ?
C39 C36 C38 109.9(7) . . ?
C39 C36 C37 106.8(7) . . ?
C38 C36 C37 110.7(7) . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N3 C8 C7 113.8(10) . . ?
N3 C8 C9 119.7(10) . . ?
C9 C8 C7 126.5(11) . . ?
O3 C27 N9 121.5(8) . . ?
O3 C27 C24 119.7(9) . . ?
N9 C27 C24 118.8(8) . . ?
N8 C24 C27 109.6(7) . . ?
N8 C24 C25 110.3(8) . . ?
N8 C24 C26 107.3(7) . . ?
C25 C24 C27 110.0(7) . . ?
C26 C24 C27 109.0(9) . . ?
C26 C24 C25 110.5(9) . . ?
O9 C47 O8 126.2(9) . . ?
O9 C47 C44 114.6(8) . . ?
O8 C47 C44 118.8(8) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N10 C32 C35 108.2(8) . . ?
N10 C32 C34 108.5(7) . . ?
N10 C32 C33 109.6(8) . . ?
C34 C32 C35 107.5(8) . . ?
C34 C32 C33 112.5(9) . . ?
C33 C32 C35 110.4(7) . . ?
N2 C13 H13A 109.3 . . ?
N2 C13 H13B 109.3 . . ?
C14 C13 N2 111.4(7) . . ?
C14 C13 H13A 109.3 . . ?
C14 C13 H13B 109.3 . . ?
H13A C13 H13B 108.0 . . ?
N9 C28 C31 108.6(7) . . ?
N9 C28 C30 106.8(7) . . ?
N9 C28 C29 109.6(9) . . ?
C30 C28 C31 108.9(9) . . ?
C30 C28 C29 111.4(8) . . ?
C29 C28 C31 111.4(8) . . ?
N3 C12 H12A 118.4 . . ?
N3 C12 C11 123.2(10) . . ?
C11 C12 H12A 118.4 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N1 C5 C6 112.1(11) . . ?
C4 C5 N1 121.4(10) . . ?
C4 C5 C6 126.5(12) . . ?
N2 C7 H7A 108.8 . . ?
N2 C7 H7B 108.8 . . ?
C8 C7 N2 113.9(8) . . ?
C8 C7 H7A 108.8 . . ?
C8 C7 H7B 108.8 . . ?
H7A C7 H7B 107.7 . . ?
C1 C2 H2 120.1 . . ?
C3 C2 H2 120.1 . . ?
C3 C2 C1 119.8(11) . . ?
C12 C11 H11A 120.6 . . ?
C10 C11 C12 118.8(11) . . ?
C10 C11 H11A 120.6 . . ?
C8 C9 H9A 119.9 . . ?
C10 C9 C8 120.3(11) . . ?
C10 C9 H9A 119.9 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N1 C1 C2 122.4(10) . . ?
N1 C1 H1 118.8 . . ?
C2 C1 H1 118.8 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C11 C10 H10A 120.3 . . ?
C9 C10 C11 119.4(11) . . ?
C9 C10 H10A 120.3 . . ?
N2 C6 H6A 109.8 . . ?
N2 C6 H6B 109.8 . . ?
C5 C6 N2 109.4(8) . . ?
C5 C6 H6A 109.8 . . ?
C5 C6 H6B 109.8 . . ?
H6A C6 H6B 108.3 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 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 . . ?
O9 C48 H48A 111.2 . . ?
O9 C48 H48B 111.2 . . ?
H48A C48 H48B 109.1 . . ?
C49 C48 O9 102.7(8) . . ?
C49 C48 H48A 111.2 . . ?
C49 C48 H48B 111.2 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C5 C4 H4 119.5 . . ?
C3 C4 C5 121.0(12) . . ?
C3 C4 H4 119.5 . . ?
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 . . ?
C2 C3 C4 118.2(12) . . ?
C2 C3 H3 120.9 . . ?
C4 C3 H3 120.9 . . ?
Si1 C49 H49A 107.2 . . ?
Si1 C49 H49B 107.2 . . ?
C48 C49 Si1 120.3(8) . . ?
C48 C49 H49A 107.2 . . ?
C48 C49 H49B 107.2 . . ?
H49A C49 H49B 106.9 . . ?
Si1 C51 H51A 109.5 . . ?
Si1 C51 H51B 109.5 . . ?
Si1 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
Si1 C50 H50A 109.5 . . ?
Si1 C50 H50B 109.5 . . ?
Si1 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
Si1 C52 H52A 109.5 . . ?
Si1 C52 H52B 109.5 . . ?
Si1 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N12 H12 O4 0.86 2.34 3.123(8) 151.7 . yes
N7 H7 O7 0.86 2.11 2.879(8) 148.8 1_545 yes
N13 H13 O5 0.86 2.17 2.972(8) 154.7 . yes
N11 H11 O3 0.86 2.14 2.935(9) 152.7 . yes
N10 H10 O2 0.86 2.11 2.884(8) 149.1 . yes
N9 H9 O1 0.86 2.14 2.955(8) 158.9 . yes

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.548 0.000 0.500 526.5 189.3 ?
2 -0.111 0.183 0.031 7.1 0.0 ?
3 0.111 0.817 0.969 7.1 0.0 ?
4 0.500 0.000 0.000 47.6 0.0 ?
5 0.417 0.400 0.083 7.1 0.0 ?
6 0.583 0.600 0.917 7.1 0.0 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.557
_oxdiff_exptl_absorpt_empirical_full_min 0.717
_vrf_FORMU01_s5222r              
;
PROBLEM: There is a discrepancy between the atom counts in the
_chemical_formula_sum and the formula from the _atom_site* data.
Atom count from _chemical_formula_sum:C52 H83 Cl2 Cu1 N13 O9 Si1
Atom count from the _atom_site data:  C52 H83 Cl1 Cu1 N13 O9 Si1
RESPONSE: The position of one of the chloride counteranions could not be located 
within the asymmetric unit. It has been included in the formula for completion.
;
_vrf_PLAT201_s5222r              
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) ....... 10 Report
RESPONSE: Crystals of the sample were very weakly diffracting and 
suffered from beam damage with prolonged exposure and so the data 
were collected with a single detector position. No meaningful data 
were observed beyond 1.09 A. In order to maintain a reasonable data 
to parameter ratio, some non-hydrogen atoms were refined isotropically. 
;
# start Validation Reply Form
_vrf_THETM01_s5222r              
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Crystals of the sample were very weakly diffracting and 
suffered from beam damage with prolonged exposure and so the data 
were collected with a single detector position.. No meaningful data 
were observed beyond 1.09 A.
;
####################################################################### 
# 
# 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_s4824l
_database_code_depnum_ccdc_archive 'CCDC 1999501'
loop_
_audit_author_name
_audit_author_address
'George F. S. Whitehead'
;Department of Chemistry, University of Manchester
United Kingdom
;
_audit_update_record             
;
2020-04-27 deposited with the CCDC.	2020-06-04 downloaded from the CCDC.
;
_audit_creation_date             2019-01-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H83 N13 O9 Si, C1.81 H4.52 O0.45'
_chemical_formula_sum            'C53.81 H87.51 N13 O9.45 Si'
_chemical_formula_weight         1095.83
_chemical_melting_point          ?
_chemical_oxdiff_formula         C20H20N2O2
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.2070(3)
_cell_length_b                   15.6088(3)
_cell_length_c                   23.6308(5)
_cell_angle_alpha                85.168(2)
_cell_angle_beta                 79.223(2)
_cell_angle_gamma                76.681(2)
_cell_volume                     3243.35(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    26334
_cell_measurement_temperature    220.01(10)
_cell_measurement_theta_max      72.2980
_cell_measurement_theta_min      1.8700
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.801
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.01244
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.27b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.122
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1182
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_av_unetI/netI     0.0230
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            73644
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.882
_diffrn_reflns_theta_min         1.905
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      220.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -85.00  25.00   1.00    3.00    --    0.00  51.00  94.88  110
  2  ω     80.00 105.00   1.00    3.00    --   16.00  60.00 -92.03   25
  3  ω    -72.00 -32.00   1.00    3.00    --   16.00  60.00 -92.03   40
  4  ω     19.00  80.00   1.00    3.00    --   40.00  55.00-135.44   61
  5  ω    -49.00 -14.00   1.00    3.00    --   40.00  60.00  -5.94   35
  6  ω    -49.00   7.00   1.00    3.00    --   40.00  60.00 -70.79   56
  7  ω     11.00  82.00   1.00    3.00    --   40.00  58.00  67.87   71
  8  ω    -48.00 -12.00   1.00    3.00    --   40.00  59.00 132.74   36
  9  ω    -48.00 -14.00   1.00    3.00    --   40.00  58.00  67.87   34
 10  ω    -49.00 -13.00   1.00    3.00    --   40.00  55.00-135.44   36
 11  ω    -45.00 133.00   1.00    3.00    --   44.00  60.00 152.10  178
 12  ω    -45.00  -5.00   1.00    3.00    --   44.00  60.00  17.07   40
 13  ω    -37.00 -11.00   1.00    3.00    --   52.00  58.00 110.82   26
 14  ω    -37.00   2.00   1.00    3.00    --   52.00  58.00  71.04   39
 15  ω    -37.00 -11.00   1.00    3.00    --   52.00  60.00-122.05   26
 16  ω    -37.00  -2.00   1.00    3.00    --   52.00  56.00 -52.48   35
 17  ω    -33.00  -2.00   1.00    3.00    --   56.00  60.00 178.33   31
 18  ω    120.00 145.00   1.00    3.00    --   56.00  60.00 178.33   25
 19  ω    -33.00   5.00   1.00    3.00    --   56.00  56.00 -17.75   38
 20  ω    -33.00  -6.00   1.00    3.00    --   56.00  59.00-102.15   27
 21  ω    116.00 142.00   1.00    3.00    --   60.00  60.00  20.30   26
 22  ω    -29.00 100.00   1.00    3.00    --   60.00  60.00  20.30  129
 23  ω    -25.00  10.00   1.00    3.00    --   64.00  60.00 -14.18   35
 24  ω    -25.00   1.00   1.00    3.00    --   64.00  60.00 114.44   26
 25  ω    -25.00   2.00   1.00    3.00    --   64.00  59.00 132.18   27
 26  ω    -24.00  11.00   1.00    3.00    --   64.00  60.00-141.02   35
 27  ω    -25.00 151.00   1.00    3.00    --   64.00  60.00-179.74  176
 28  ω    -25.00   1.00   1.00    3.00    --   64.00  57.00 176.42   26
 29  ω    -21.00 157.00   1.00    3.00    --   68.00  58.00  -0.50  178
 30  ω    -20.00 156.00   1.00    3.00    --   68.00  59.00 -61.85  176
 31  ω    112.00 138.00   1.00    3.00    --   68.00  60.00  48.81   26
 32  ω    -21.00  23.00   1.00    3.00    --   68.00  57.00-129.14   44
 33  ω    -21.00  11.00   1.00    3.00    --   68.00  60.00  48.81   32
 34  ω     24.00  56.00   1.00    3.00    --   68.00  59.00 -72.31   32
 35  ω    -21.00  14.00   1.00    3.00    --   68.00  59.00 -72.31   35
 36  ω    -21.00  74.00   1.00    3.00    --   68.00  57.00  90.38   95
 37  ω    -17.00  39.00   1.00    3.00    --   72.00  60.00  56.87   56
 38  ω    -17.00  94.00   1.00    3.00    --   72.00  58.00 118.87  111
 39  ω     58.00 117.00   1.00    3.00    --   72.00  60.00-100.92   59
 40  ω    -17.00  52.00   1.00    3.00    --   72.00  60.00-100.92   69
 41  ω     21.00  47.00   1.00   10.00    --  110.00  60.00 150.00   26
 42  ω     21.00  47.00   1.00   10.00    --  110.00  46.00-120.00   26
 43  ω     21.00 159.00   1.00   10.00    --  110.00  34.00  30.00  138
 44  ω    173.00 199.00   1.00   10.00    --  110.00  60.00-180.00   26
 45  ω     57.00 114.00   1.00   10.00    --  110.00  46.00 -90.00   57
 46  ω    142.00 169.00   1.00   10.00    --  110.00  60.00-180.00   27
 47  ω    115.00 141.00   1.00   10.00    --  110.00  60.00-180.00   26
 48  ω     21.00  53.00   1.00   10.00    --  110.00  46.00-150.00   32
 49  ω     63.00  89.00   1.00   10.00    --  110.00  60.00-180.00   26
 50  ω     21.00  75.00   1.00   10.00    --  110.00  46.00   0.00   54
 51  ω     22.00 198.00   1.00   10.00    --  110.00  34.00  60.00  176
 52  ω     21.00  47.00   1.00   10.00    --  110.00  46.00 150.00   26
 53  ω     21.00  48.00   1.00   10.00    --  110.00  46.00  90.00   27
 54  ω     21.00  46.00   1.00   10.00    --  110.00  46.00 -90.00   25
 55  ω     21.00  47.00   1.00   10.00    --  110.00  60.00-180.00   26
 56  ω     21.00  46.00   1.00   10.00    --  110.00  46.00-180.00   25
 57  ω    136.00 187.00   1.00   10.00    --  110.00  60.00   0.00   51
 58  ω     21.00  57.00   1.00   10.00    --  110.00  46.00 -30.00   36
 59  ω    132.00 164.00   1.00   10.00    --  110.00  60.00  30.00   32
 60  ω     21.00  46.00   1.00   10.00    --  110.00  46.00 120.00   25
 61  ω     21.00  46.00   1.00   10.00    --  110.00  60.00   0.00   25
 62  ω     71.00  97.00   1.00   10.00    --  110.00  60.00  30.00   26
 63  ω     21.00  47.00   1.00   10.00    --  110.00  60.00  30.00   26
 64  ω     21.00 199.00   1.00   10.00    --  110.00  60.00-120.00  178
 65  ω     74.00 100.00   1.00   10.00    --  110.00  57.00 120.00   26
 66  ω     21.00  46.00   1.00   10.00    --  110.00  57.00 120.00   25
 67  ω     22.00 181.00   1.00   10.00    --  110.00  34.00 -60.00  159
 68  ω    133.00 159.00   1.00   10.00    --  110.00  60.00-150.00   26
 69  ω     21.00 198.00   1.00   10.00    --  110.00  34.00 120.00  177
 70  ω     22.00 121.00   1.00   10.00    --  110.00  34.00 -30.00   99
 71  ω     21.00  49.00   1.00   10.00    --  110.00  60.00-150.00   28
 72  ω    142.00 167.00   1.00   10.00    --  110.00  60.00 -30.00   25
 73  ω     22.00  67.00   1.00   10.00    --  110.00  34.00 150.00   45
 74  ω     21.00 115.00   1.00   10.00    --  110.00  34.00-180.00   94
 75  ω     21.00  47.00   1.00   10.00    --  110.00  60.00 -30.00   26
 76  ω     21.00  46.00   1.00   10.00    --  110.00  46.00  60.00   25
 77  ω    111.00 196.00   1.00   10.00    --  110.00  60.00  90.00   85
 78  ω     21.00  46.00   1.00   10.00    --  110.00  60.00  90.00   25
 79  ω     21.00  46.00   1.00   10.00    --  110.00  46.00  30.00   25
 80  ω    139.00 164.00   1.00   10.00    --  110.00  60.00 -60.00   25
 81  ω     22.00 112.00   1.00   10.00    --  110.00  34.00-150.00   90
 82  ω    143.00 193.00   1.00   10.00    --  110.00  60.00 -90.00   50
 83  ω     21.00  46.00   1.00   10.00    --  110.00  60.00 -60.00   25
 84  ω     21.00  46.00   1.00   10.00    --  110.00  46.00 -60.00   25
 85  ω     71.00 128.00   1.00   10.00    --  110.00  60.00 -90.00   57
 86  ω    130.00 155.00   1.00   10.00    --  110.00  60.00  60.00   25
 87  ω     21.00  47.00   1.00   10.00    --  110.00  60.00 -90.00   26
 88  ω     21.00  47.00   1.00   10.00    --  110.00  60.00  60.00   26
 89  ω    103.00 150.00   1.00   10.00    --  110.00  60.00 150.00   47
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RINC): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0182066000
_diffrn_orient_matrix_UB_12      -0.0322645000
_diffrn_orient_matrix_UB_13      -0.0613008000
_diffrn_orient_matrix_UB_21      -0.0501870000
_diffrn_orient_matrix_UB_22      0.0958267000
_diffrn_orient_matrix_UB_23      -0.0225182000
_diffrn_orient_matrix_UB_31      0.1662150000
_diffrn_orient_matrix_UB_32      0.0090893000
_diffrn_orient_matrix_UB_33      -0.0121427000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9985
_reflns_number_total             12599
_reflns_odcompleteness_completeness 99.12
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.124
_refine_diff_density_min         -0.500
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     866
_refine_ls_number_reflns         12599
_refine_ls_number_restraints     832
_refine_ls_R_factor_all          0.0939
_refine_ls_R_factor_gt           0.0809
_refine_ls_restrained_S_all      1.703
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1642P)²+1.1611P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2505
_refine_ls_wR_factor_ref         0.2641
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C3S-C2S
 1.54 with sigma of 0.02
 H27A_$1-H39B
 2.05 with sigma of 0.02
 C2S-C2S_$2
 2.4 with sigma of 0.002
 C3S-O1S
 2.4 with sigma of 0.02
 O1S-C2S = O1S-C2S_$2
 1.45 with sigma of 0.002
 C21A-C19A \\sim C21-C19
 with sigma of 0.002
 N8A-C18A \\sim N8-C18
 with sigma of 0.002
 C18A-C17 \\sim C18-C17
 with sigma of 0.002
 C35A-C18A \\sim C35-C18 \\sim C36-C18 \\sim C36A-C18A
 with sigma of 0.002
 N34A-C28A \\sim C28A-C30A
 with sigma of 0.02
 N11A-C21A \\sim N11-C21 \\sim N11A-C22A \\sim N11-C22 \\sim N11A-C28A \\sim
N11-C28
 with sigma of 0.002
 C23-C22 \\sim C29A-C28A \\sim C23A-C22A \\sim C29-C28
 with sigma of 0.002
 N12A-C22A \\sim C22A-C27A
 with sigma of 0.02
3. Restrained planarity
 C28A, C29A, C33A, N34A, C30A, C31A, C32A
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
N12 \\sim C26 \\sim C25 \\sim C29A \\sim C30A \\sim C31A \\sim N34A \\sim C24
\\sim C32A \\sim C33A \\sim C23 \\sim C27: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08
N8 \\sim N9 \\sim N10 \\sim C19 \\sim C20 \\sim N8A \\sim N9A \\sim N10A \\sim
C19A \\sim C20A: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08
C35A \\sim C35: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.004
C18A \\sim C18: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.004
C22A \\sim C22 \\sim N11A \\sim N11 \\sim C28 \\sim C21A \\sim C21 \\sim C28A:
within 2A with sigma of 0.002 and sigma for terminal atoms of 0.004
C30 \\sim C31 \\sim C32 \\sim C33 \\sim N34 \\sim C29 \\sim N12A \\sim C24A
\\sim C25A \\sim C26A \\sim C27A \\sim C23A: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C36) = Uanis(C36A)
Uanis(N34A) = Uanis(N12A)
Uanis(N12A) = Uanis(N34)
5. Rigid body (RIGU) restrains
 N12, N11, C23, C27, C26, C25, C24, C22, C28, C30, C31, C32, C33, N34, C29, C21
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N8A, N9A, N10A, C19A, C20A, C21A, H21C, H21D, N11A, C28A, H28C, H28D, C29A,
 C30A, H30A, C31A, H31A, C32A, H32A, C33A, H33A, N34A, C22A, H22C, H22D, N12A,
 C24A, H24A, C25A, H25A, C26A, H26A, C27A, H27A, C23A, C18A, C35A, H35D, H35E,
 H35F, C36A, H36D, H36E, H36F
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 O1S, C2S, C3S
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
6. Others
 Sof(N8A)=Sof(N9A)=Sof(N10A)=Sof(C19A)=Sof(C20A)=Sof(H20A)=Sof(C21A)=Sof(H21C)=
 Sof(H21D)=Sof(N11A)=Sof(C28A)=Sof(H28C)=Sof(H28D)=Sof(C29A)=Sof(C30A)=
 Sof(H30A)=Sof(C31A)=Sof(H31A)=Sof(C32A)=Sof(H32A)=Sof(C33A)=Sof(H33A)=
 Sof(N34A)=Sof(C22A)=Sof(H22C)=Sof(H22D)=Sof(N12A)=Sof(C24A)=Sof(H24A)=
 Sof(C25A)=Sof(H25A)=Sof(C26A)=Sof(H26A)=Sof(C27A)=Sof(H27A)=Sof(C23A)=
 Sof(C18A)=Sof(C35A)=Sof(H35D)=Sof(H35E)=Sof(H35F)=Sof(C36A)=Sof(H36D)=
 Sof(H36E)=Sof(H36F)=1-FVAR(1)
 Sof(O1S)=0.5*FVAR(2)
 Sof(N12)=Sof(N11)=Sof(N8)=Sof(N9)=Sof(N10)=Sof(C23)=Sof(C27)=Sof(H27)=
 Sof(C26)=Sof(H26)=Sof(C25)=Sof(H25)=Sof(C24)=Sof(H24)=Sof(C22)=Sof(H22A)=
 Sof(H22B)=Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(C30)=Sof(H30)=Sof(C31)=Sof(H31)=
 Sof(C32)=Sof(H32)=Sof(C33)=Sof(H33)=Sof(N34)=Sof(C29)=Sof(C21)=Sof(H21A)=
 Sof(H21B)=Sof(C19)=Sof(C20)=Sof(H20)=Sof(C18)=Sof(C35)=Sof(H35A)=Sof(H35B)=
 Sof(H35C)=Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(H36C)=Sof(C3S)=Sof(H3SA)=Sof(H3SB)=
 Sof(H3SC)=Sof(C2S)=Sof(H2SA)=Sof(H2SB)=FVAR(1)
7.a Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C28(H28A,H28B), C21(H21A,H21B), C2(H2A,H2B), C1(H1A,H1B),
 C21A(H21C,H21D), C28A(H28C,H28D), C22A(H22C,H22D), C2S(H2SA,H2SB)
7.b Me refined with riding coordinates:
 C3S(H3SA,H3SB,H3SC)
7.c Aromatic/amide H refined with riding coordinates:
 N7(H7), N6(H6), N5(H5), N4(H4), N3(H3), N2(H2), N1(H1), C27(H27), C26(H26),
 C25(H25), C24(H24), C30(H30), C31(H31), C32(H32), C33(H33), C20(H20),
 C20A(H20A), C30A(H30A), C31A(H31A), C32A(H32A), C33A(H33A), C24A(H24A),
 C25A(H25A), C26A(H26A), C27A(H27A)
7.d Fitted pentagon refined as free rotating group:
 N8A(N9A,N10A,C19A,C20A)
7.e Fitted hexagon refined as free rotating group:
 C30(C31,C32,C33,N34,C29), C29A(C30A,C31A,C32A,C33A,N34A), N12A(C24A,C25A,C26A,
 C27A,C23A)
7.f Idealised Me refined as rotating group:
 C51(H51A,H51B,H51C), C52(H52A,H52B,H52C), C53(H53A,H53B,H53C), C49(H49A,H49B,
 H49C), C50(H50A,H50B,H50C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C45(H45A,
 H45B,H45C), C46(H46A,H46B,H46C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C),
 C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C39(H39A,H39B,H39C), C40(H40A,H40B,
 H40C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C35(H35A,H35B,H35C), C36(H36A,
 H36B,H36C), C35A(H35D,H35E,H35F), C36A(H36D,H36E,H36F)
;
_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
Si1 Si 1.00026(12) 0.73645(9) 0.00720(5) 0.0955(4) Uani 1 1 d . . . . .
O1 O 0.7272(3) 0.87431(14) 0.06807(10) 0.0740(6) Uani 1 1 d . . . . .
O2 O 0.5809(3) 1.00677(14) 0.05422(10) 0.0814(6) Uani 1 1 d . . . . .
O3 O 0.5396(2) 0.93780(11) 0.18685(9) 0.0597(5) Uani 1 1 d . . . . .
O4 O 0.1991(2) 0.82681(12) 0.25042(12) 0.0758(6) Uani 1 1 d . . . . .
O5 O 0.3233(3) 0.68175(12) 0.13799(11) 0.0804(7) Uani 1 1 d . . . . .
O6 O 0.6554(2) 0.57863(11) 0.18919(11) 0.0724(6) Uani 1 1 d . . . . .
O7 O 0.4705(3) 0.46558(13) 0.30441(10) 0.0760(6) Uani 1 1 d . . . . .
O8 O 0.4008(2) 0.32653(11) 0.21479(9) 0.0617(5) Uani 1 1 d . . . . .
O9 O 0.7726(2) 0.19422(11) 0.20094(8) 0.0572(4) Uani 1 1 d . . . . .
N12 N 0.9449(4) -0.1629(3) 0.56053(16) 0.0911(10) Uani 0.9037(19) 1 d . U . A 1
N11 N 0.7579(4) -0.16250(18) 0.44620(10) 0.0671(5) Uani 0.9037(19) 1 d D U . A
1
N8 N 0.8231(3) 0.00917(16) 0.28484(11) 0.0485(6) Uani 0.9037(19) 1 d D U . A 1
N9 N 0.7176(4) 0.05943(18) 0.32293(11) 0.0571(6) Uani 0.9037(19) 1 d . U . A 1
N10 N 0.7194(3) 0.01981(18) 0.37399(11) 0.0649(7) Uani 0.9037(19) 1 d . U . A 1
N7 N 0.6103(2) 0.10359(12) 0.21056(10) 0.0499(5) Uani 1 1 d . . . . .
H7 H 0.5973 0.0502 0.2186 0.060 Uiso 1 1 calc R . . . .
N6 N 0.4922(3) 0.23944(13) 0.28656(10) 0.0567(5) Uani 1 1 d . . . . .
H6 H 0.5312 0.1862 0.2982 0.068 Uiso 1 1 calc R . . . .
N5 N 0.6648(3) 0.36651(13) 0.25877(11) 0.0584(5) Uani 1 1 d . . . . .
H5 H 0.7043 0.3110 0.2530 0.070 Uiso 1 1 calc R . . . .
N4 N 0.5468(3) 0.47177(13) 0.16964(11) 0.0648(6) Uani 1 1 d . . . . .
H4 H 0.5404 0.4169 0.1754 0.078 Uiso 1 1 calc R . . . .
N3 N 0.3101(3) 0.59957(14) 0.22084(12) 0.0642(6) Uani 1 1 d . . . . .
H3 H 0.3393 0.5483 0.2376 0.077 Uiso 1 1 calc R . . . .
N2 N 0.4302(2) 0.73631(12) 0.24454(9) 0.0494(5) Uani 1 1 d . . . . .
H2 H 0.4809 0.6819 0.2427 0.059 Uiso 1 1 calc R . . . .
N1 N 0.4778(3) 0.83271(13) 0.14254(10) 0.0546(5) Uani 1 1 d . . . . .
H1 H 0.4671 0.7785 0.1445 0.066 Uiso 1 1 calc R . . . .
C23 C 0.8130(4) -0.1526(2) 0.54253(13) 0.0675(8) Uani 0.9037(19) 1 d D U . A 1
C27 C 0.6873(5) -0.0894(3) 0.56482(18) 0.0837(10) Uani 0.9037(19) 1 d . U . A 1
H27 H 0.5949 -0.0835 0.5519 0.100 Uiso 0.9037(19) 1 calc R . . A 1
C26 C 0.6991(6) -0.0357(3) 0.60588(19) 0.0970(13) Uani 0.9037(19) 1 d . U . A 1
H26 H 0.6146 0.0072 0.6215 0.116 Uiso 0.9037(19) 1 calc R . . A 1
C25 C 0.8337(6) -0.0447(4) 0.6238(2) 0.1021(14) Uani 0.9037(19) 1 d . U . A 1
H25 H 0.8448 -0.0075 0.6512 0.123 Uiso 0.9037(19) 1 calc R . . A 1
C24 C 0.9516(6) -0.1086(4) 0.6013(2) 0.1090(16) Uani 0.9037(19) 1 d . U . A 1
H24 H 1.0436 -0.1158 0.6148 0.131 Uiso 0.9037(19) 1 calc R . . A 1
C22 C 0.8051(4) -0.2111(2) 0.49786(13) 0.0681(6) Uani 0.9037(19) 1 d D U . A 1
H22A H 0.9049 -0.2501 0.4870 0.082 Uiso 0.9037(19) 1 calc R . . A 1
H22B H 0.7332 -0.2481 0.5139 0.082 Uiso 0.9037(19) 1 calc R . . A 1
C28 C 0.7298(4) -0.2219(2) 0.40685(14) 0.0697(6) Uani 0.9037(19) 1 d D U . A 1
H28A H 0.8136 -0.2739 0.4027 0.084 Uiso 0.9037(19) 1 calc R . . A 1
H28B H 0.7269 -0.1919 0.3688 0.084 Uiso 0.9037(19) 1 calc R . . A 1
C30 C 0.4572(4) -0.2015(2) 0.45998(15) 0.1122(15) Uani 0.9037(19) 1 d . U . A 1
H30 H 0.4588 -0.1466 0.4732 0.135 Uiso 0.9037(19) 1 calc R . . A 1
C31 C 0.3257(3) -0.2338(3) 0.47319(17) 0.141(2) Uani 0.9037(19) 1 d G U . A 1
H31 H 0.2383 -0.2008 0.4953 0.169 Uiso 0.9037(19) 1 calc R . . A 1
C32 C 0.3234(4) -0.3150(4) 0.4537(2) 0.166(2) Uani 0.9037(19) 1 d G U . A 1
H32 H 0.2345 -0.3369 0.4626 0.199 Uiso 0.9037(19) 1 calc R . . A 1
C33 C 0.4527(5) -0.3639(2) 0.4210(2) 0.159(2) Uani 0.9037(19) 1 d G U . A 1
H33 H 0.4511 -0.4187 0.4078 0.191 Uiso 0.9037(19) 1 calc R . . A 1
N34 N 0.5842(4) -0.3315(2) 0.40775(17) 0.1314(13) Uani 0.9037(19) 1 d G U . A 1
C29 C 0.5865(3) -0.2504(2) 0.42726(14) 0.0973(12) Uani 0.9037(19) 1 d DG U . A
1
C21 C 0.8743(4) -0.1155(2) 0.41815(14) 0.0671(6) Uani 0.9037(19) 1 d D U . A 1
H21A H 0.9674 -0.1587 0.4045 0.081 Uiso 0.9037(19) 1 calc R . . A 1
H21B H 0.8966 -0.0806 0.4467 0.081 Uiso 0.9037(19) 1 calc R . . A 1
C19 C 0.8300(3) -0.05566(19) 0.36830(14) 0.0559(7) Uani 0.9037(19) 1 d D U . A
1
C20 C 0.8961(3) -0.06270(18) 0.31181(13) 0.0537(6) Uani 0.9037(19) 1 d . U . A
1
H20 H 0.9752 -0.1079 0.2953 0.064 Uiso 0.9037(19) 1 calc R . . A 1
C18 C 0.8719(3) 0.04208(16) 0.22528(12) 0.0481(6) Uani 0.9037(19) 1 d D U . A 1
C17 C 0.7457(3) 0.12017(14) 0.21135(11) 0.0471(5) Uani 1 1 d D . . . .
C16 C 0.4821(3) 0.17275(15) 0.19647(14) 0.0587(7) Uani 1 1 d . . . . .
C15 C 0.4579(3) 0.25295(14) 0.23357(12) 0.0521(6) Uani 1 1 d . . . . .
C14 C 0.4662(4) 0.31152(19) 0.32552(13) 0.0693(8) Uani 1 1 d . . . . .
C13 C 0.5333(4) 0.38836(17) 0.29431(13) 0.0619(7) Uani 1 1 d . . . . .
C12 C 0.7467(3) 0.43323(16) 0.22859(15) 0.0660(7) Uani 1 1 d . . . . .
C11 C 0.6431(3) 0.50111(16) 0.19530(14) 0.0623(7) Uani 1 1 d . . . . .
C10 C 0.4519(5) 0.52921(18) 0.13212(15) 0.0759(9) Uani 1 1 d . . . . .
C9 C 0.3580(4) 0.61081(17) 0.16421(15) 0.0659(8) Uani 1 1 d . . . . .
C8 C 0.2101(3) 0.67048(19) 0.25559(18) 0.0745(9) Uani 1 1 d . . . . .
C7 C 0.2799(3) 0.75171(16) 0.24839(14) 0.0585(6) Uani 1 1 d . . . . .
C6 C 0.5147(3) 0.80517(14) 0.24327(11) 0.0498(5) Uani 1 1 d . . . . .
C5 C 0.5077(3) 0.86459(14) 0.18841(11) 0.0497(5) Uani 1 1 d . . . . .
C4 C 0.4621(3) 0.88517(16) 0.08901(12) 0.0574(6) Uani 1 1 d . . . . .
C3 C 0.5933(4) 0.93035(18) 0.07004(12) 0.0643(7) Uani 1 1 d . . . . .
C2 C 0.8584(4) 0.9120(3) 0.04222(18) 0.0872(10) Uani 1 1 d . . . . .
H2A H 0.8628 0.9612 0.0645 0.105 Uiso 1 1 calc R . . . .
H2B H 0.8501 0.9339 0.0026 0.105 Uiso 1 1 calc R . . . .
C1 C 0.9962(5) 0.8409(3) 0.0428(2) 0.0967(11) Uani 1 1 d . . . . .
H1A H 1.0082 0.8258 0.0830 0.116 Uiso 1 1 calc R . . . .
H1B H 1.0840 0.8642 0.0237 0.116 Uiso 1 1 calc R . . . .
C51 C 0.9104(7) 0.6645(4) 0.0631(3) 0.144(2) Uani 1 1 d . . . . .
H51A H 0.9703 0.6490 0.0936 0.216 Uiso 1 1 calc GR . . . .
H51B H 0.9051 0.6113 0.0458 0.216 Uiso 1 1 calc GR . . . .
H51C H 0.8089 0.6957 0.0790 0.216 Uiso 1 1 calc GR . . . .
C52 C 0.9024(8) 0.7622(6) -0.0546(3) 0.166(3) Uani 1 1 d . . . . .
H52A H 0.8002 0.7956 -0.0422 0.248 Uiso 1 1 calc GR . . . .
H52B H 0.8986 0.7079 -0.0708 0.248 Uiso 1 1 calc GR . . . .
H52C H 0.9566 0.7967 -0.0835 0.248 Uiso 1 1 calc GR . . . .
C53 C 1.2023(6) 0.6793(4) -0.0152(3) 0.140(2) Uani 1 1 d . . . . .
H53A H 1.2531 0.7165 -0.0434 0.210 Uiso 1 1 calc GR . . . .
H53B H 1.2067 0.6241 -0.0322 0.210 Uiso 1 1 calc GR . . . .
H53C H 1.2522 0.6676 0.0182 0.210 Uiso 1 1 calc GR . . . .
C49 C 0.4635(4) 0.8233(2) 0.04194(14) 0.0714(8) Uani 1 1 d . . . . .
H49A H 0.5583 0.7797 0.0370 0.107 Uiso 1 1 calc GR . . . .
H49B H 0.4533 0.8571 0.0060 0.107 Uiso 1 1 calc GR . . . .
H49C H 0.3797 0.7939 0.0530 0.107 Uiso 1 1 calc GR . . . .
C50 C 0.3131(4) 0.9535(2) 0.09736(15) 0.0781(9) Uani 1 1 d . . . . .
H50A H 0.2298 0.9240 0.1096 0.117 Uiso 1 1 calc GR . . . .
H50B H 0.3008 0.9864 0.0613 0.117 Uiso 1 1 calc GR . . . .
H50C H 0.3139 0.9935 0.1265 0.117 Uiso 1 1 calc GR . . . .
C47 C 0.4585(4) 0.86112(19) 0.29613(14) 0.0677(7) Uani 1 1 d . . . . .
H47A H 0.3548 0.8928 0.2957 0.101 Uiso 1 1 calc GR . . . .
H47B H 0.5222 0.9029 0.2955 0.101 Uiso 1 1 calc GR . . . .
H47C H 0.4627 0.8233 0.3308 0.101 Uiso 1 1 calc GR . . . .
C48 C 0.6805(3) 0.75941(17) 0.24201(14) 0.0613(7) Uani 1 1 d . . . . .
H48A H 0.6900 0.7218 0.2766 0.092 Uiso 1 1 calc GR . . . .
H48B H 0.7406 0.8033 0.2404 0.092 Uiso 1 1 calc GR . . . .
H48C H 0.7162 0.7240 0.2083 0.092 Uiso 1 1 calc GR . . . .
C45 C 0.1955(5) 0.6393(2) 0.3183(2) 0.0993(14) Uani 1 1 d . . . . .
H45A H 0.1496 0.5885 0.3240 0.149 Uiso 1 1 calc GR . . . .
H45B H 0.1322 0.6863 0.3421 0.149 Uiso 1 1 calc GR . . . .
H45C H 0.2951 0.6232 0.3292 0.149 Uiso 1 1 calc GR . . . .
C46 C 0.0534(4) 0.6948(3) 0.2370(3) 0.1184(19) Uani 1 1 d . . . . .
H46A H 0.0616 0.7250 0.1994 0.178 Uiso 1 1 calc GR . . . .
H46B H -0.0174 0.7331 0.2649 0.178 Uiso 1 1 calc GR . . . .
H46C H 0.0174 0.6415 0.2352 0.178 Uiso 1 1 calc GR . . . .
C43 C 0.3400(6) 0.4785(2) 0.1176(2) 0.1061(16) Uani 1 1 d . . . . .
H43A H 0.3958 0.4267 0.0968 0.159 Uiso 1 1 calc GR . . . .
H43B H 0.2737 0.5161 0.0938 0.159 Uiso 1 1 calc GR . . . .
H43C H 0.2800 0.4607 0.1530 0.159 Uiso 1 1 calc GR . . . .
C44 C 0.5494(6) 0.5575(2) 0.07694(17) 0.1019(13) Uani 1 1 d . . . . .
H44A H 0.6188 0.5897 0.0869 0.153 Uiso 1 1 calc GR . . . .
H44B H 0.4845 0.5950 0.0526 0.153 Uiso 1 1 calc GR . . . .
H44C H 0.6066 0.5057 0.0564 0.153 Uiso 1 1 calc GR . . . .
C41 C 0.8779(4) 0.3857(2) 0.1850(2) 0.0909(12) Uani 1 1 d . . . . .
H41A H 0.9488 0.3443 0.2052 0.136 Uiso 1 1 calc GR . . . .
H41B H 0.9292 0.4284 0.1625 0.136 Uiso 1 1 calc GR . . . .
H41C H 0.8393 0.3541 0.1595 0.136 Uiso 1 1 calc GR . . . .
C42 C 0.8038(5) 0.4793(2) 0.2721(2) 0.1007(13) Uani 1 1 d . . . . .
H42A H 0.7183 0.5087 0.2994 0.151 Uiso 1 1 calc GR . . . .
H42B H 0.8580 0.5223 0.2519 0.151 Uiso 1 1 calc GR . . . .
H42C H 0.8713 0.4359 0.2926 0.151 Uiso 1 1 calc GR . . . .
C39 C 0.2971(5) 0.3433(3) 0.34722(19) 0.0982(13) Uani 1 1 d . . . . .
H39A H 0.2452 0.3618 0.3146 0.147 Uiso 1 1 calc GR . . . .
H39B H 0.2809 0.3926 0.3718 0.147 Uiso 1 1 calc DGR . . . .
H39C H 0.2575 0.2957 0.3691 0.147 Uiso 1 1 calc GR . . . .
C40 C 0.5535(6) 0.2770(2) 0.37567(15) 0.0934(12) Uani 1 1 d . . . . .
H40A H 0.5162 0.2274 0.3957 0.140 Uiso 1 1 calc GR . . . .
H40B H 0.5382 0.3235 0.4023 0.140 Uiso 1 1 calc GR . . . .
H40C H 0.6607 0.2583 0.3605 0.140 Uiso 1 1 calc GR . . . .
C37 C 0.3385(4) 0.1362(2) 0.2143(2) 0.0937(13) Uani 1 1 d . . . . .
H37A H 0.3441 0.0876 0.1904 0.141 Uiso 1 1 calc GR . . . .
H37B H 0.2505 0.1823 0.2092 0.141 Uiso 1 1 calc GR . . . .
H37C H 0.3300 0.1157 0.2544 0.141 Uiso 1 1 calc GR . . . .
C38 C 0.5054(5) 0.1997(2) 0.13376(16) 0.0888(11) Uani 1 1 d . . . . .
H38A H 0.5935 0.2257 0.1243 0.133 Uiso 1 1 calc GR . . . .
H38B H 0.4167 0.2424 0.1253 0.133 Uiso 1 1 calc GR . . . .
H38C H 0.5213 0.1483 0.1111 0.133 Uiso 1 1 calc GR . . . .
C35 C 0.8989(4) -0.03182(19) 0.18416(14) 0.0552(7) Uani 0.9037(19) 1 d D U . A
1
H35A H 0.9814 -0.0788 0.1934 0.083 Uiso 0.9037(19) 1 calc GR . . A 1
H35B H 0.9250 -0.0095 0.1449 0.083 Uiso 0.9037(19) 1 calc GR . . A 1
H35C H 0.8077 -0.0544 0.1879 0.083 Uiso 0.9037(19) 1 calc GR . . A 1
C36 C 1.0168(3) 0.0737(3) 0.22361(16) 0.0627(8) Uani 0.9037(19) 1 d D . . A 1
H36A H 1.0010 0.1157 0.2534 0.094 Uiso 0.9037(19) 1 calc GR . . A 1
H36B H 1.0443 0.1018 0.1862 0.094 Uiso 0.9037(19) 1 calc GR . . A 1
H36C H 1.0977 0.0239 0.2302 0.094 Uiso 0.9037(19) 1 calc GR . . A 1
N8A N 0.777(3) 0.0211(16) 0.2988(7) 0.050(3) Uani 0.0963(19) 1 d D U . A 2
N9A N 0.654(3) 0.0815(12) 0.3296(10) 0.073(7) Uani 0.0963(19) 1 d G U . A 2
N10A N 0.605(3) 0.0398(14) 0.3832(8) 0.080(6) Uani 0.0963(19) 1 d G U . A 2
C19A C 0.698(3) -0.0463(13) 0.3856(8) 0.072(5) Uani 0.0963(19) 1 d DG U . A 2
C20A C 0.804(3) -0.0579(13) 0.3334(9) 0.065(6) Uani 0.0963(19) 1 d G U . A 2
H20A H 0.8791 -0.1089 0.3236 0.078 Uiso 0.0963(19) 1 calc R . . A 2
C21A C 0.648(2) -0.1026(17) 0.4368(10) 0.0687(9) Uani 0.0963(19) 1 d D U . A 2
H21C H 0.5876 -0.0657 0.4682 0.082 Uiso 0.0963(19) 1 calc R U . A 2
H21D H 0.5862 -0.1404 0.4266 0.082 Uiso 0.0963(19) 1 calc R U . A 2
N11A N 0.786(3) -0.1562(12) 0.4546(10) 0.0684(7) Uani 0.0963(19) 1 d D U . A 2
C28A C 0.826(2) -0.0866(14) 0.4824(11) 0.0681(8) Uani 0.0963(19) 1 d D U . A 2
H28C H 0.7511 -0.0700 0.5172 0.082 Uiso 0.0963(19) 1 calc R U . A 2
H28D H 0.8240 -0.0344 0.4562 0.082 Uiso 0.0963(19) 1 calc R U . A 2
C29A C 0.978(2) -0.1164(12) 0.4980(8) 0.092(5) Uani 0.0963(19) 1 d D U . A 2
C30A C 1.105(2) -0.131(2) 0.4548(9) 0.116(10) Uani 0.0963(19) 1 d DG U . A 2
H30A H 1.0939 -0.1227 0.4159 0.139 Uiso 0.0963(19) 1 calc R U . A 2
C31A C 1.249(2) -0.160(3) 0.4693(13) 0.123(11) Uani 0.0963(19) 1 d G U . A 2
H31A H 1.3345 -0.1698 0.4401 0.148 Uiso 0.0963(19) 1 calc R U . A 2
C32A C 1.265(2) -0.173(2) 0.5268(14) 0.120(10) Uani 0.0963(19) 1 d G U . A 2
H32A H 1.3621 -0.1916 0.5366 0.145 Uiso 0.0963(19) 1 calc R U . A 2
C33A C 1.138(3) -0.157(3) 0.5700(11) 0.115(8) Uani 0.0963(19) 1 d G U . A 2
H33A H 1.1490 -0.1662 0.6089 0.138 Uiso 0.0963(19) 1 calc R U . A 2
N34A N 0.994(3) -0.129(2) 0.5555(8) 0.109(7) Uani 0.0963(19) 1 d DG U . A 2
C22A C 0.747(4) -0.2318(13) 0.4900(12) 0.0688(8) Uani 0.0963(19) 1 d D U . A 2
H22C H 0.6639 -0.2016 0.5188 0.083 Uiso 0.0963(19) 1 calc R U . A 2
H22D H 0.8333 -0.2488 0.5103 0.083 Uiso 0.0963(19) 1 calc R U . A 2
N12A N 0.605(3) -0.3297(14) 0.4559(11) 0.1314(13) Uani 0.0963(19) 1 d D U . A 2
C24A C 0.575(4) -0.4126(18) 0.4538(17) 0.136(3) Uani 0.0963(19) 1 d G U . A 2
H24A H 0.5083 -0.4209 0.4303 0.163 Uiso 0.0963(19) 1 calc R U . A 2
C25A C 0.644(4) -0.4831(14) 0.4867(15) 0.129(4) Uani 0.0963(19) 1 d G U . A 2
H25A H 0.6235 -0.5391 0.4853 0.155 Uiso 0.0963(19) 1 calc R U . A 2
C26A C 0.743(3) -0.4708(12) 0.5215(13) 0.114(5) Uani 0.0963(19) 1 d G U . A 2
H26A H 0.7892 -0.5185 0.5437 0.137 Uiso 0.0963(19) 1 calc R U . A 2
C27A C 0.773(4) -0.3880(14) 0.5236(16) 0.121(4) Uani 0.0963(19) 1 d DG U . A 2
H27A H 0.8398 -0.3797 0.5472 0.145 Uiso 0.0963(19) 1 calc DR U . A 2
C23A C 0.704(3) -0.3175(12) 0.4908(12) 0.124(3) Uani 0.0963(19) 1 d DG U . A 2
C18A C 0.8525(14) 0.0469(11) 0.2410(6) 0.0490(12) Uani 0.0963(19) 1 d D U . A 2
C35A C 0.897(4) -0.0405(15) 0.2117(14) 0.056(2) Uani 0.0963(19) 1 d D U . A 2
H35D H 0.8193 -0.0741 0.2252 0.084 Uiso 0.0963(19) 1 calc GR U . A 2
H35E H 0.9928 -0.0735 0.2209 0.084 Uiso 0.0963(19) 1 calc GR U . A 2
H35F H 0.9056 -0.0299 0.1703 0.084 Uiso 0.0963(19) 1 calc GR U . A 2
C36A C 1.002(3) 0.066(3) 0.2482(17) 0.0627(8) Uani 0.0963(19) 1 d D U . A 2
H36D H 1.0720 0.0590 0.2119 0.094 Uiso 0.0963(19) 1 calc GR U . A 2
H36E H 1.0444 0.0258 0.2774 0.094 Uiso 0.0963(19) 1 calc GR U . A 2
H36F H 0.9852 0.1263 0.2600 0.094 Uiso 0.0963(19) 1 calc GR U . A 2
C3S C 0.861(2) -0.5594(12) 0.4365(9) 0.380(11) Uiso 0.9037(19) 1 d D U . A 1
H3SA H 0.8199 -0.5373 0.4017 0.569 Uiso 0.9037(19) 1 calc R . . A 1
H3SB H 0.9352 -0.6139 0.4288 0.569 Uiso 0.9037(19) 1 calc R . . A 1
H3SC H 0.7791 -0.5701 0.4668 0.569 Uiso 0.9037(19) 1 calc R . . A 1
C2S C 0.935(2) -0.4912(14) 0.4555(6) 0.409(13) Uiso 0.9037(19) 1 d D U . A 1
H2SA H 1.0115 -0.4801 0.4225 0.491 Uiso 0.9037(19) 1 calc R . . A 1
H2SB H 0.8569 -0.4367 0.4601 0.491 Uiso 0.9037(19) 1 calc R . . A 1
O1S O 1.0000 -0.5000 0.5000 0.537(18) Uiso 0.9037(19) 2 d DS TU P A 1


_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
Si1 C1 1.887(5) . ?
Si1 C51 1.860(6) . ?
Si1 C52 1.824(6) . ?
Si1 C53 1.867(5) . ?
O1 C3 1.333(4) . ?
O1 C2 1.473(4) . ?
O2 C3 1.206(3) . ?
O3 C5 1.240(3) . ?
O4 C7 1.234(3) . ?
O5 C9 1.228(3) . ?
O6 C11 1.235(3) . ?
O7 C13 1.233(3) . ?
O8 C15 1.231(3) . ?
O9 C17 1.233(3) . ?
N12 C23 1.332(5) . ?
N12 C24 1.354(6) . ?
N11 C22 1.465(2) . ?
N11 C28 1.462(3) . ?
N11 C21 1.463(3) . ?
N8 N9 1.345(4) . ?
N8 C20 1.345(4) . ?
N8 C18 1.482(4) . ?
N9 N10 1.310(4) . ?
N10 C19 1.366(4) . ?
N7 H7 0.8700 . ?
N7 C17 1.333(3) . ?
N7 C16 1.473(3) . ?
N6 H6 0.8700 . ?
N6 C15 1.336(4) . ?
N6 C14 1.462(4) . ?
N5 H5 0.8700 . ?
N5 C13 1.329(4) . ?
N5 C12 1.482(4) . ?
N4 H4 0.8700 . ?
N4 C11 1.341(4) . ?
N4 C10 1.465(4) . ?
N3 H3 0.8700 . ?
N3 C9 1.339(4) . ?
N3 C8 1.465(4) . ?
N2 H2 0.8700 . ?
N2 C7 1.336(3) . ?
N2 C6 1.460(3) . ?
N1 H1 0.8700 . ?
N1 C5 1.328(3) . ?
N1 C4 1.460(3) . ?
C23 C27 1.387(5) . ?
C23 C22 1.475(3) . ?
C27 H27 0.9400 . ?
C27 C26 1.369(6) . ?
C26 H26 0.9400 . ?
C26 C25 1.357(7) . ?
C25 H25 0.9400 . ?
C25 C24 1.353(7) . ?
C24 H24 0.9400 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 C29 1.472(3) . ?
C30 H30 0.9400 . ?
C30 C31 1.3900 . ?
C30 C29 1.3900 . ?
C31 H31 0.9400 . ?
C31 C32 1.3900 . ?
C32 H32 0.9400 . ?
C32 C33 1.3900 . ?
C33 H33 0.9400 . ?
C33 N34 1.3900 . ?
N34 C29 1.3900 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 C19 1.499(4) . ?
C19 C20 1.362(4) . ?
C20 H20 0.9400 . ?
C18 C17 1.539(3) . ?
C18 C35 1.517(3) . ?
C18 C36 1.518(3) . ?
C17 C18A 1.539(4) . ?
C16 C15 1.539(4) . ?
C16 C37 1.532(4) . ?
C16 C38 1.495(5) . ?
C14 C13 1.544(4) . ?
C14 C39 1.524(5) . ?
C14 C40 1.546(5) . ?
C12 C11 1.525(4) . ?
C12 C41 1.524(5) . ?
C12 C42 1.533(5) . ?
C10 C9 1.534(5) . ?
C10 C43 1.536(5) . ?
C10 C44 1.533(6) . ?
C8 C7 1.532(4) . ?
C8 C45 1.512(6) . ?
C8 C46 1.541(5) . ?
C6 C5 1.532(3) . ?
C6 C47 1.525(4) . ?
C6 C48 1.524(3) . ?
C4 C3 1.514(4) . ?
C4 C49 1.530(4) . ?
C4 C50 1.522(4) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 C1 1.482(6) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C51 H51C 0.9700 . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C52 H52C 0.9700 . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C53 H53C 0.9700 . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C49 H49C 0.9700 . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C50 H50C 0.9700 . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C47 H47C 0.9700 . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C48 H48C 0.9700 . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 H45C 0.9700 . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 H46C 0.9700 . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 H43C 0.9700 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 H44C 0.9700 . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 H41C 0.9700 . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 H42C 0.9700 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 H39C 0.9700 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 H40C 0.9700 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 H37C 0.9700 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 H38C 0.9700 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 H35C 0.9700 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 H36C 0.9700 . ?
N8A N9A 1.4200 . ?
N8A C20A 1.4200 . ?
N8A C18A 1.482(4) . ?
N9A N10A 1.4200 . ?
N10A C19A 1.4200 . ?
C19A C20A 1.4200 . ?
C19A C21A 1.498(5) . ?
C20A H20A 0.9400 . ?
C21A H21C 0.9800 . ?
C21A H21D 0.9800 . ?
C21A N11A 1.463(3) . ?
N11A C28A 1.463(3) . ?
N11A C22A 1.463(3) . ?
C28A H28C 0.9800 . ?
C28A H28D 0.9800 . ?
C28A C29A 1.474(4) . ?
C29A C30A 1.3900 . ?
C29A N34A 1.3900 . ?
C30A H30A 0.9400 . ?
C30A C31A 1.3900 . ?
C31A H31A 0.9400 . ?
C31A C32A 1.3900 . ?
C32A H32A 0.9400 . ?
C32A C33A 1.3900 . ?
C33A H33A 0.9400 . ?
C33A N34A 1.3900 . ?
C22A H22C 0.9800 . ?
C22A H22D 0.9800 . ?
C22A C23A 1.474(4) . ?
N12A C24A 1.3900 . ?
N12A C23A 1.3900 . ?
C24A H24A 0.9400 . ?
C24A C25A 1.3900 . ?
C25A H25A 0.9400 . ?
C25A C26A 1.3900 . ?
C26A H26A 0.9400 . ?
C26A C27A 1.3900 . ?
C27A H27A 0.9400 . ?
C27A C23A 1.3900 . ?
C18A C35A 1.518(3) . ?
C18A C36A 1.518(3) . ?
C35A H35D 0.9700 . ?
C35A H35E 0.9700 . ?
C35A H35F 0.9700 . ?
C36A H36D 0.9700 . ?
C36A H36E 0.9700 . ?
C36A H36F 0.9700 . ?
C3S H3SA 0.9700 . ?
C3S H3SB 0.9700 . ?
C3S H3SC 0.9700 . ?
C3S C2S 1.529(15) . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S O1S 1.2859(8) . ?
O1S C2S 1.2859(8) 2_746 ?

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
C51 Si1 C1 107.0(3) . . ?
C51 Si1 C53 107.7(3) . . ?
C52 Si1 C1 110.1(3) . . ?
C52 Si1 C51 112.4(4) . . ?
C52 Si1 C53 111.2(3) . . ?
C53 Si1 C1 108.3(3) . . ?
C3 O1 C2 114.6(3) . . ?
C23 N12 C24 117.2(4) . . ?
C28 N11 C22 110.8(2) . . ?
C28 N11 C21 111.2(3) . . ?
C21 N11 C22 109.2(3) . . ?
N9 N8 C18 122.0(2) . . ?
C20 N8 N9 110.4(2) . . ?
C20 N8 C18 126.0(2) . . ?
N10 N9 N8 108.0(3) . . ?
N9 N10 C19 107.9(3) . . ?
C17 N7 H7 118.9 . . ?
C17 N7 C16 122.18(19) . . ?
C16 N7 H7 118.9 . . ?
C15 N6 H6 119.0 . . ?
C15 N6 C14 122.0(2) . . ?
C14 N6 H6 119.0 . . ?
C13 N5 H5 118.8 . . ?
C13 N5 C12 122.4(2) . . ?
C12 N5 H5 118.8 . . ?
C11 N4 H4 118.9 . . ?
C11 N4 C10 122.1(2) . . ?
C10 N4 H4 118.9 . . ?
C9 N3 H3 118.8 . . ?
C9 N3 C8 122.4(2) . . ?
C8 N3 H3 118.8 . . ?
C7 N2 H2 118.0 . . ?
C7 N2 C6 124.0(2) . . ?
C6 N2 H2 118.0 . . ?
C5 N1 H1 118.8 . . ?
C5 N1 C4 122.5(2) . . ?
C4 N1 H1 118.8 . . ?
N12 C23 C27 121.5(3) . . ?
N12 C23 C22 117.5(3) . . ?
C27 C23 C22 121.0(3) . . ?
C23 C27 H27 120.3 . . ?
C26 C27 C23 119.4(4) . . ?
C26 C27 H27 120.3 . . ?
C27 C26 H26 120.2 . . ?
C25 C26 C27 119.5(4) . . ?
C25 C26 H26 120.2 . . ?
C26 C25 H25 120.8 . . ?
C24 C25 C26 118.4(4) . . ?
C24 C25 H25 120.8 . . ?
N12 C24 H24 118.0 . . ?
C25 C24 N12 124.0(4) . . ?
C25 C24 H24 118.0 . . ?
N11 C22 C23 112.7(3) . . ?
N11 C22 H22A 109.1 . . ?
N11 C22 H22B 109.1 . . ?
C23 C22 H22A 109.1 . . ?
C23 C22 H22B 109.1 . . ?
H22A C22 H22B 107.8 . . ?
N11 C28 H28A 109.1 . . ?
N11 C28 H28B 109.1 . . ?
N11 C28 C29 112.3(3) . . ?
H28A C28 H28B 107.9 . . ?
C29 C28 H28A 109.1 . . ?
C29 C28 H28B 109.1 . . ?
C31 C30 H30 120.0 . . ?
C31 C30 C29 120.0 . . ?
C29 C30 H30 120.0 . . ?
C30 C31 H31 120.0 . . ?
C32 C31 C30 120.0 . . ?
C32 C31 H31 120.0 . . ?
C31 C32 H32 120.0 . . ?
C31 C32 C33 120.0 . . ?
C33 C32 H32 120.0 . . ?
C32 C33 H33 120.0 . . ?
N34 C33 C32 120.0 . . ?
N34 C33 H33 120.0 . . ?
C33 N34 C29 120.0 . . ?
C30 C29 C28 125.8(3) . . ?
N34 C29 C28 114.0(3) . . ?
N34 C29 C30 120.0 . . ?
N11 C21 H21A 108.8 . . ?
N11 C21 H21B 108.8 . . ?
N11 C21 C19 113.7(3) . . ?
H21A C21 H21B 107.7 . . ?
C19 C21 H21A 108.8 . . ?
C19 C21 H21B 108.8 . . ?
N10 C19 C21 123.7(3) . . ?
C20 C19 N10 108.9(3) . . ?
C20 C19 C21 127.3(3) . . ?
N8 C20 C19 104.8(2) . . ?
N8 C20 H20 127.6 . . ?
C19 C20 H20 127.6 . . ?
N8 C18 C17 107.2(2) . . ?
N8 C18 C35 109.3(2) . . ?
N8 C18 C36 108.2(2) . . ?
C35 C18 C17 111.8(2) . . ?
C35 C18 C36 110.5(3) . . ?
C36 C18 C17 109.6(2) . . ?
O9 C17 N7 122.8(2) . . ?
O9 C17 C18 119.8(2) . . ?
O9 C17 C18A 120.9(9) . . ?
N7 C17 C18 117.42(19) . . ?
N7 C17 C18A 114.6(8) . . ?
N7 C16 C15 110.4(2) . . ?
N7 C16 C37 107.4(2) . . ?
N7 C16 C38 111.3(3) . . ?
C37 C16 C15 105.6(3) . . ?
C38 C16 C15 110.6(2) . . ?
C38 C16 C37 111.3(3) . . ?
O8 C15 N6 122.1(2) . . ?
O8 C15 C16 119.2(2) . . ?
N6 C15 C16 118.5(2) . . ?
N6 C14 C13 110.2(2) . . ?
N6 C14 C39 110.2(3) . . ?
N6 C14 C40 107.6(2) . . ?
C13 C14 C40 107.1(3) . . ?
C39 C14 C13 110.1(3) . . ?
C39 C14 C40 111.6(3) . . ?
O7 C13 N5 122.4(3) . . ?
O7 C13 C14 121.0(3) . . ?
N5 C13 C14 116.5(2) . . ?
N5 C12 C11 110.3(2) . . ?
N5 C12 C41 107.6(2) . . ?
N5 C12 C42 110.2(3) . . ?
C11 C12 C42 109.9(2) . . ?
C41 C12 C11 107.7(3) . . ?
C41 C12 C42 111.2(3) . . ?
O6 C11 N4 121.7(3) . . ?
O6 C11 C12 120.8(3) . . ?
N4 C11 C12 117.3(2) . . ?
N4 C10 C9 110.1(3) . . ?
N4 C10 C43 108.1(2) . . ?
N4 C10 C44 110.8(3) . . ?
C9 C10 C43 107.3(3) . . ?
C44 C10 C9 109.9(2) . . ?
C44 C10 C43 110.6(3) . . ?
O5 C9 N3 122.2(3) . . ?
O5 C9 C10 120.7(3) . . ?
N3 C9 C10 117.0(2) . . ?
N3 C8 C7 110.0(2) . . ?
N3 C8 C45 108.4(3) . . ?
N3 C8 C46 110.2(3) . . ?
C7 C8 C46 109.7(3) . . ?
C45 C8 C7 108.1(3) . . ?
C45 C8 C46 110.4(3) . . ?
O4 C7 N2 122.5(2) . . ?
O4 C7 C8 121.0(2) . . ?
N2 C7 C8 116.3(2) . . ?
N2 C6 C5 111.72(19) . . ?
N2 C6 C47 111.7(2) . . ?
N2 C6 C48 107.16(18) . . ?
C47 C6 C5 109.7(2) . . ?
C48 C6 C5 106.9(2) . . ?
C48 C6 C47 109.5(2) . . ?
O3 C5 N1 122.1(2) . . ?
O3 C5 C6 119.5(2) . . ?
N1 C5 C6 118.1(2) . . ?
N1 C4 C3 111.1(2) . . ?
N1 C4 C49 108.3(2) . . ?
N1 C4 C50 109.6(2) . . ?
C3 C4 C49 108.0(2) . . ?
C3 C4 C50 110.0(2) . . ?
C50 C4 C49 109.8(3) . . ?
O1 C3 C4 112.3(2) . . ?
O2 C3 O1 122.7(3) . . ?
O2 C3 C4 124.8(3) . . ?
O1 C2 H2A 110.2 . . ?
O1 C2 H2B 110.2 . . ?
O1 C2 C1 107.3(3) . . ?
H2A C2 H2B 108.5 . . ?
C1 C2 H2A 110.2 . . ?
C1 C2 H2B 110.2 . . ?
Si1 C1 H1A 108.2 . . ?
Si1 C1 H1B 108.2 . . ?
C2 C1 Si1 116.2(3) . . ?
C2 C1 H1A 108.2 . . ?
C2 C1 H1B 108.2 . . ?
H1A C1 H1B 107.4 . . ?
Si1 C51 H51A 109.5 . . ?
Si1 C51 H51B 109.5 . . ?
Si1 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
Si1 C52 H52A 109.5 . . ?
Si1 C52 H52B 109.5 . . ?
Si1 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
Si1 C53 H53A 109.5 . . ?
Si1 C53 H53B 109.5 . . ?
Si1 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C4 C49 H49A 109.5 . . ?
C4 C49 H49B 109.5 . . ?
C4 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C4 C50 H50A 109.5 . . ?
C4 C50 H50B 109.5 . . ?
C4 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C6 C47 H47A 109.5 . . ?
C6 C47 H47B 109.5 . . ?
C6 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C6 C48 H48A 109.5 . . ?
C6 C48 H48B 109.5 . . ?
C6 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C8 C45 H45A 109.5 . . ?
C8 C45 H45B 109.5 . . ?
C8 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C8 C46 H46A 109.5 . . ?
C8 C46 H46B 109.5 . . ?
C8 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C10 C43 H43A 109.5 . . ?
C10 C43 H43B 109.5 . . ?
C10 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C10 C44 H44A 109.5 . . ?
C10 C44 H44B 109.5 . . ?
C10 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C12 C41 H41A 109.5 . . ?
C12 C41 H41B 109.5 . . ?
C12 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C12 C42 H42A 109.5 . . ?
C12 C42 H42B 109.5 . . ?
C12 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C14 C39 H39A 109.5 . . ?
C14 C39 H39B 109.5 . . ?
C14 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C14 C40 H40A 109.5 . . ?
C14 C40 H40B 109.5 . . ?
C14 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C16 C37 H37A 109.5 . . ?
C16 C37 H37B 109.5 . . ?
C16 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C16 C38 H38A 109.5 . . ?
C16 C38 H38B 109.5 . . ?
C16 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C18 C35 H35A 109.5 . . ?
C18 C35 H35B 109.5 . . ?
C18 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C18 C36 H36A 109.5 . . ?
C18 C36 H36B 109.5 . . ?
C18 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N9A N8A C18A 120.1(16) . . ?
C20A N8A N9A 108.0 . . ?
C20A N8A C18A 131.9(16) . . ?
N10A N9A N8A 108.0 . . ?
N9A N10A C19A 108.0 . . ?
N10A C19A C21A 114.3(17) . . ?
C20A C19A N10A 108.0 . . ?
C20A C19A C21A 137.2(18) . . ?
N8A C20A C19A 108.0 . . ?
N8A C20A H20A 126.0 . . ?
C19A C20A H20A 126.0 . . ?
C19A C21A H21C 110.4 . . ?
C19A C21A H21D 110.4 . . ?
H21C C21A H21D 108.6 . . ?
N11A C21A C19A 106.7(15) . . ?
N11A C21A H21C 110.4 . . ?
N11A C21A H21D 110.4 . . ?
C21A N11A C28A 97.0(19) . . ?
C21A N11A C22A 108.3(18) . . ?
C22A N11A C28A 119(2) . . ?
N11A C28A H28C 109.5 . . ?
N11A C28A H28D 109.5 . . ?
N11A C28A C29A 110.8(14) . . ?
H28C C28A H28D 108.1 . . ?
C29A C28A H28C 109.5 . . ?
C29A C28A H28D 109.5 . . ?
C30A C29A C28A 119.8(8) . . ?
C30A C29A N34A 120.0 . . ?
N34A C29A C28A 120.2(8) . . ?
C29A C30A H30A 120.0 . . ?
C31A C30A C29A 120.0 . . ?
C31A C30A H30A 120.0 . . ?
C30A C31A H31A 120.0 . . ?
C30A C31A C32A 120.0 . . ?
C32A C31A H31A 120.0 . . ?
C31A C32A H32A 120.0 . . ?
C31A C32A C33A 120.0 . . ?
C33A C32A H32A 120.0 . . ?
C32A C33A H33A 120.0 . . ?
N34A C33A C32A 120.0 . . ?
N34A C33A H33A 120.0 . . ?
C33A N34A C29A 120.0 . . ?
N11A C22A H22C 100.3 . . ?
N11A C22A H22D 100.3 . . ?
N11A C22A C23A 146(2) . . ?
H22C C22A H22D 104.3 . . ?
C23A C22A H22C 100.3 . . ?
C23A C22A H22D 100.3 . . ?
C24A N12A C23A 120.0 . . ?
N12A C24A H24A 120.0 . . ?
C25A C24A N12A 120.0 . . ?
C25A C24A H24A 120.0 . . ?
C24A C25A H25A 120.0 . . ?
C26A C25A C24A 120.0 . . ?
C26A C25A H25A 120.0 . . ?
C25A C26A H26A 120.0 . . ?
C25A C26A C27A 120.0 . . ?
C27A C26A H26A 120.0 . . ?
C26A C27A H27A 120.0 . . ?
C26A C27A C23A 120.0 . . ?
C23A C27A H27A 120.0 . . ?
N12A C23A C22A 120.6(8) . . ?
C27A C23A C22A 119.2(8) . . ?
C27A C23A N12A 120.0 . . ?
N8A C18A C17 111.4(12) . . ?
N8A C18A C35A 101.2(19) . . ?
N8A C18A C36A 107(2) . . ?
C35A C18A C17 114.6(17) . . ?
C36A C18A C17 116.7(19) . . ?
C36A C18A C35A 105(2) . . ?
C18A C35A H35D 109.5 . . ?
C18A C35A H35E 109.5 . . ?
C18A C35A H35F 109.5 . . ?
H35D C35A H35E 109.5 . . ?
H35D C35A H35F 109.5 . . ?
H35E C35A H35F 109.5 . . ?
C18A C36A H36D 109.5 . . ?
C18A C36A H36E 109.5 . . ?
C18A C36A H36F 109.5 . . ?
H36D C36A H36E 109.5 . . ?
H36D C36A H36F 109.5 . . ?
H36E C36A H36F 109.5 . . ?
H3SA C3S H3SB 109.5 . . ?
H3SA C3S H3SC 109.5 . . ?
H3SB C3S H3SC 109.5 . . ?
C2S C3S H3SA 109.5 . . ?
C2S C3S H3SB 109.5 . . ?
C2S C3S H3SC 109.5 . . ?
C3S C2S H2SA 106.0 . . ?
C3S C2S H2SB 106.0 . . ?
H2SA C2S H2SB 106.3 . . ?
O1S C2S C3S 125.3(16) . . ?
O1S C2S H2SA 106.0 . . ?
O1S C2S H2SB 106.0 . . ?
C2S O1S C2S 180.0(5) 2_746 . ?

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
O1 C2 C1 Si1 54.9(4) . . . . ?
O9 C17 C18A N8A 114.4(17) . . . . ?
O9 C17 C18A C35A -131.5(17) . . . . ?
O9 C17 C18A C36A -9(2) . . . . ?
N12 C23 C27 C26 0.7(6) . . . . ?
N12 C23 C22 N11 -122.6(4) . . . . ?
N11 C28 C29 C30 30.7(4) . . . . ?
N11 C28 C29 N34 -153.4(2) . . . . ?
N11 C21 C19 N10 68.9(4) . . . . ?
N11 C21 C19 C20 -115.6(4) . . . . ?
N8 N9 N10 C19 1.4(4) . . . . ?
N8 C18 C17 O9 117.5(3) . . . . ?
N8 C18 C17 N7 -63.3(3) . . . . ?
N9 N8 C20 C19 0.8(3) . . . . ?
N9 N8 C18 C17 -20.9(3) . . . . ?
N9 N8 C18 C35 -142.3(3) . . . . ?
N9 N8 C18 C36 97.3(3) . . . . ?
N9 N10 C19 C21 175.3(3) . . . . ?
N9 N10 C19 C20 -0.9(4) . . . . ?
N10 C19 C20 N8 0.1(4) . . . . ?
N7 C17 C18A N8A -51(2) . . . . ?
N7 C17 C18A C35A 63.2(17) . . . . ?
N7 C17 C18A C36A -174.2(18) . . . . ?
N7 C16 C15 O8 152.4(2) . . . . ?
N7 C16 C15 N6 -31.2(3) . . . . ?
N6 C14 C13 O7 144.7(3) . . . . ?
N6 C14 C13 N5 -38.7(4) . . . . ?
N5 C12 C11 O6 147.2(3) . . . . ?
N5 C12 C11 N4 -37.6(4) . . . . ?
N4 C10 C9 O5 148.7(3) . . . . ?
N4 C10 C9 N3 -34.7(4) . . . . ?
N3 C8 C7 O4 147.4(3) . . . . ?
N3 C8 C7 N2 -37.8(4) . . . . ?
N2 C6 C5 O3 162.0(2) . . . . ?
N2 C6 C5 N1 -22.7(3) . . . . ?
N1 C4 C3 O1 51.7(3) . . . . ?
N1 C4 C3 O2 -133.5(3) . . . . ?
C23 N12 C24 C25 -0.9(8) . . . . ?
C23 C27 C26 C25 0.4(7) . . . . ?
C27 C23 C22 N11 57.5(5) . . . . ?
C27 C26 C25 C24 -1.6(8) . . . . ?
C26 C25 C24 N12 2.0(9) . . . . ?
C24 N12 C23 C27 -0.4(6) . . . . ?
C24 N12 C23 C22 179.7(4) . . . . ?
C22 N11 C28 C29 74.7(4) . . . . ?
C22 N11 C21 C19 -173.7(3) . . . . ?
C22 C23 C27 C26 -179.4(4) . . . . ?
C28 N11 C22 C23 -171.6(3) . . . . ?
C28 N11 C21 C19 63.6(4) . . . . ?
C30 C31 C32 C33 0.0 . . . . ?
C31 C30 C29 C28 175.7(3) . . . . ?
C31 C30 C29 N34 0.0 . . . . ?
C31 C32 C33 N34 0.0 . . . . ?
C32 C33 N34 C29 0.0 . . . . ?
C33 N34 C29 C28 -176.2(3) . . . . ?
C33 N34 C29 C30 0.0 . . . . ?
C29 C30 C31 C32 0.0 . . . . ?
C21 N11 C22 C23 65.6(4) . . . . ?
C21 N11 C28 C29 -163.6(3) . . . . ?
C21 C19 C20 N8 -175.9(3) . . . . ?
C20 N8 N9 N10 -1.4(3) . . . . ?
C20 N8 C18 C17 174.6(3) . . . . ?
C20 N8 C18 C35 53.2(4) . . . . ?
C20 N8 C18 C36 -67.2(4) . . . . ?
C18 N8 N9 N10 -168.0(3) . . . . ?
C18 N8 C20 C19 166.8(3) . . . . ?
C17 N7 C16 C15 -51.4(3) . . . . ?
C17 N7 C16 C37 -166.1(3) . . . . ?
C17 N7 C16 C38 71.8(3) . . . . ?
C16 N7 C17 O9 0.7(4) . . . . ?
C16 N7 C17 C18 -178.6(2) . . . . ?
C16 N7 C17 C18A 165.7(8) . . . . ?
C15 N6 C14 C13 -49.8(4) . . . . ?
C15 N6 C14 C39 71.8(3) . . . . ?
C15 N6 C14 C40 -166.3(3) . . . . ?
C14 N6 C15 O8 -0.9(4) . . . . ?
C14 N6 C15 C16 -177.2(2) . . . . ?
C13 N5 C12 C11 -54.1(4) . . . . ?
C13 N5 C12 C41 -171.2(3) . . . . ?
C13 N5 C12 C42 67.4(4) . . . . ?
C12 N5 C13 O7 0.2(4) . . . . ?
C12 N5 C13 C14 -176.3(3) . . . . ?
C11 N4 C10 C9 -54.8(4) . . . . ?
C11 N4 C10 C43 -171.8(3) . . . . ?
C11 N4 C10 C44 66.9(4) . . . . ?
C10 N4 C11 O6 0.9(5) . . . . ?
C10 N4 C11 C12 -174.2(3) . . . . ?
C9 N3 C8 C7 -54.5(4) . . . . ?
C9 N3 C8 C45 -172.6(3) . . . . ?
C9 N3 C8 C46 66.5(4) . . . . ?
C8 N3 C9 O5 1.2(4) . . . . ?
C8 N3 C9 C10 -175.3(3) . . . . ?
C7 N2 C6 C5 -66.2(3) . . . . ?
C7 N2 C6 C47 57.0(3) . . . . ?
C7 N2 C6 C48 176.9(3) . . . . ?
C6 N2 C7 O4 1.0(5) . . . . ?
C6 N2 C7 C8 -173.7(3) . . . . ?
C5 N1 C4 C3 49.1(3) . . . . ?
C5 N1 C4 C49 167.6(3) . . . . ?
C5 N1 C4 C50 -72.7(3) . . . . ?
C4 N1 C5 O3 -7.6(4) . . . . ?
C4 N1 C5 C6 177.3(2) . . . . ?
C3 O1 C2 C1 -179.2(3) . . . . ?
C2 O1 C3 O2 -3.1(4) . . . . ?
C2 O1 C3 C4 171.8(3) . . . . ?
C51 Si1 C1 C2 -88.2(4) . . . . ?
C52 Si1 C1 C2 34.2(5) . . . . ?
C53 Si1 C1 C2 155.9(4) . . . . ?
C49 C4 C3 O1 -66.9(3) . . . . ?
C49 C4 C3 O2 107.9(3) . . . . ?
C50 C4 C3 O1 173.3(2) . . . . ?
C50 C4 C3 O2 -11.9(4) . . . . ?
C47 C6 C5 O3 37.6(3) . . . . ?
C47 C6 C5 N1 -147.1(2) . . . . ?
C48 C6 C5 O3 -81.1(3) . . . . ?
C48 C6 C5 N1 94.2(3) . . . . ?
C45 C8 C7 O4 -94.4(4) . . . . ?
C45 C8 C7 N2 80.5(3) . . . . ?
C46 C8 C7 O4 26.1(5) . . . . ?
C46 C8 C7 N2 -159.1(3) . . . . ?
C43 C10 C9 O5 -93.8(3) . . . . ?
C43 C10 C9 N3 82.8(3) . . . . ?
C44 C10 C9 O5 26.5(4) . . . . ?
C44 C10 C9 N3 -157.0(3) . . . . ?
C41 C12 C11 O6 -95.7(3) . . . . ?
C41 C12 C11 N4 79.6(3) . . . . ?
C42 C12 C11 O6 25.5(4) . . . . ?
C42 C12 C11 N4 -159.2(3) . . . . ?
C39 C14 C13 O7 23.0(4) . . . . ?
C39 C14 C13 N5 -160.4(3) . . . . ?
C40 C14 C13 O7 -98.5(3) . . . . ?
C40 C14 C13 N5 78.1(3) . . . . ?
C37 C16 C15 O8 -91.7(3) . . . . ?
C37 C16 C15 N6 84.6(3) . . . . ?
C38 C16 C15 O8 28.8(4) . . . . ?
C38 C16 C15 N6 -154.8(3) . . . . ?
C35 C18 C17 O9 -122.7(3) . . . . ?
C35 C18 C17 N7 56.6(3) . . . . ?
C36 C18 C17 O9 0.2(3) . . . . ?
C36 C18 C17 N7 179.5(2) . . . . ?
N8A N9A N10A C19A 0.0 . . . . ?
N9A N8A C20A C19A 0.0 . . . . ?
N9A N8A C18A C17 -25(3) . . . . ?
N9A N8A C18A C35A -147(2) . . . . ?
N9A N8A C18A C36A 104(2) . . . . ?
N9A N10A C19A C20A 0.0 . . . . ?
N9A N10A C19A C21A -173(3) . . . . ?
N10A C19A C20A N8A 0.0 . . . . ?
N10A C19A C21A N11A -143(2) . . . . ?
C19A C21A N11A C28A 76(3) . . . . ?
C19A C21A N11A C22A -160(2) . . . . ?
C20A N8A N9A N10A 0.0 . . . . ?
C20A N8A C18A C17 156(2) . . . . ?
C20A N8A C18A C35A 33(3) . . . . ?
C20A N8A C18A C36A -76(3) . . . . ?
C20A C19A C21A N11A 46(4) . . . . ?
C21A C19A C20A N8A 171(3) . . . . ?
C21A N11A C28A C29A -171.2(14) . . . . ?
C21A N11A C22A C23A 73(5) . . . . ?
N11A C28A C29A C30A 68(2) . . . . ?
N11A C28A C29A N34A -112(2) . . . . ?
N11A C22A C23A N12A -40(6) . . . . ?
N11A C22A C23A C27A 136(4) . . . . ?
C28A N11A C22A C23A -177(4) . . . . ?
C28A C29A C30A C31A -180.0(6) . . . . ?
C28A C29A N34A C33A 180.0(6) . . . . ?
C29A C30A C31A C32A 0.0 . . . . ?
C30A C29A N34A C33A 0.0 . . . . ?
C30A C31A C32A C33A 0.0 . . . . ?
C31A C32A C33A N34A 0.0 . . . . ?
C32A C33A N34A C29A 0.0 . . . . ?
N34A C29A C30A C31A 0.0 . . . . ?
C22A N11A C28A C29A 73(3) . . . . ?
N12A C24A C25A C26A 0.0 . . . . ?
C24A N12A C23A C22A 175(3) . . . . ?
C24A N12A C23A C27A 0.0 . . . . ?
C24A C25A C26A C27A 0.0 . . . . ?
C25A C26A C27A C23A 0.0 . . . . ?
C26A C27A C23A C22A -175(3) . . . . ?
C26A C27A C23A N12A 0.0 . . . . ?
C23A N12A C24A C25A 0.0 . . . . ?
C18A N8A N9A N10A -180(3) . . . . ?
C18A N8A C20A C19A 180(3) . . . . ?

_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 39.387
_oxdiff_exptl_absorpt_empirical_full_min 0.362
####################################################################### 
# 
# 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_s5009r
_database_code_depnum_ccdc_archive 'CCDC 1999500'
loop_
_audit_author_name
_audit_author_address
'George F. S. Whitehead'
;Department of Chemistry, University of Manchester
United Kingdom
;
_audit_update_record             
;
2020-04-27 deposited with the CCDC.	2020-06-04 downloaded from the CCDC.
;
_audit_creation_date             2019-11-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H83 Cl Cu N13 O9 Si, C H O3'
_chemical_formula_sum            'C53 H84 Cl Cu N13 O12 Si'
_chemical_formula_weight         1222.41
_chemical_absolute_configuration rm
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 N O'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   9.1099(2)
_cell_length_b                   24.1351(9)
_cell_length_c                   34.1137(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7500.6(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5809
_cell_measurement_temperature    150.00(2)
_cell_measurement_theta_max      58.1550
_cell_measurement_theta_min      2.2200
_shelx_estimated_absorpt_T_max   0.987
_shelx_estimated_absorpt_T_min   0.664
_exptl_absorpt_coefficient_mu    1.354
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51259
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.30c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.083
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2596
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
5 7 1 0.1642
-3 14 2 0.0072
3 -14 -2 0.0072
0 2 -22 0.0051
-5 -7 -1 0.1642
0 -2 22 0.0051

_exptl_crystal_size_max          0.329
_exptl_crystal_size_mid          0.014
_exptl_crystal_size_min          0.01
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
4.9982 6.9965 1.0031 -0.4488 -0.8415 -0.0830
-2.9986 13.9889 1.9928 -0.8969 0.5084 0.0118
2.9986 -13.9889 -1.9928 0.8969 -0.5084 -0.0118
-0.0034 2.0014 -22.0258 -0.0605 -0.0805 0.9973
-4.9982 -6.9965 -1.0031 0.4488 0.8415 0.0830
0.0034 -2.0014 22.0258 0.0605 0.0805 -0.9973

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1119
_diffrn_reflns_av_unetI/netI     0.0849
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            40375
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        58.922
_diffrn_reflns_theta_max         58.922
_diffrn_reflns_theta_min         2.242
_diffrn_ambient_temperature      150.00(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -56.00  38.00   1.00    4.00    --  -45.10  57.00-120.00   94
  2  ω   -121.00 -16.00   1.00    4.00    --  -45.10 -50.00  30.51  105
  3  ω    -27.00   0.00   1.00    4.00    --  -45.10  51.00  16.00   27
  4  ω    -77.00 -50.00   1.00    4.00    --  -45.10  51.00  16.00   27
  5  ω   -112.00 -18.00   1.00    4.00    --  -45.10 -66.00 140.51   94
  6  ω   -113.00 -80.00   1.00   25.00    -- -107.20  76.00  30.00   33
  7  ω   -169.00 -19.00   1.00   25.00    -- -107.20 -19.00 -90.00  150
  8  ω   -155.00 -90.00   1.00   25.00    -- -107.20 -57.00 -60.00   65
  9  ω    -83.00 -57.00   1.00   25.00    -- -107.20  76.00 -90.00   26
 10  ω   -118.00 -93.00   1.00   25.00    -- -107.20  57.00 -60.00   25
 11  ω    -57.00 -19.00   1.00   25.00    -- -107.20  57.00 -90.00   38
 12  ω   -146.00 -33.00   1.00   25.00    -- -107.20  76.00 120.00  113
 13  ω   -120.00 -87.00   1.00   25.00    -- -107.20  76.00  90.00   33
 14  ω    -83.00 -56.00   1.00   25.00    -- -107.20  76.00  90.00   27
 15  ω   -105.00 -70.00   1.00   25.00    -- -107.20  76.00-150.00   35
 16  ω    -58.00 -31.00   1.00   25.00    -- -107.20  76.00-150.00   27
 17  ω   -131.00 -93.00   1.00   25.00    -- -107.20  57.00 -90.00   38
 18  ω    -45.00 -18.00   1.00   25.00    -- -107.20  76.00  30.00   27
 19  ω    -52.00 -18.00   1.00   25.00    -- -107.20  76.00  60.00   34
 20  ω   -122.00 -97.00   1.00   25.00    -- -107.20  76.00  60.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0000301000
_diffrn_orient_matrix_UB_12      -0.0636895000
_diffrn_orient_matrix_UB_13      -0.0030405000
_diffrn_orient_matrix_UB_21      -0.1686316000
_diffrn_orient_matrix_UB_22      -0.0003264000
_diffrn_orient_matrix_UB_23      0.0036508000
_diffrn_orient_matrix_UB_31      -0.0136332000
_diffrn_orient_matrix_UB_32      0.0043148000
_diffrn_orient_matrix_UB_33      -0.0448849000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.769
_reflns_Friedel_fraction_full    0.972
_reflns_Friedel_fraction_max     0.972
_reflns_number_gt                7251
_reflns_number_total             10629
_reflns_odcompleteness_completeness 79.05
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.30c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.30c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.30c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.345
_refine_diff_density_min         -0.497
_refine_diff_density_rms         0.055
_refine_ls_abs_structure_details 
;
 Flack x determined using 2213 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.04(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     785
_refine_ls_number_reflns         10629
_refine_ls_number_restraints     253
_refine_ls_R_factor_all          0.1081
_refine_ls_R_factor_gt           0.0715
_refine_ls_restrained_S_all      1.053
_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)+(0.1002P)²+2.1138P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1715
_refine_ls_wR_factor_ref         0.1949
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O0A-C2A = O2-C2A = O1A-C2A
 1.28 with sigma of 0.01
 Si2-C52A \\sim Si2-C51 \\sim Si1-C50A \\sim Si1-C49 \\sim Si1-C50 \\sim
Si1-C52 \\sim Si2-C51A
 with sigma of 0.02
 C52-C50 \\sim C51A-C51 \\sim C50A-C50 \\sim C51-C52A \\sim C51A-C52A \\sim
C52-C50A
 with sigma of 0.02
 O48-C48 \\sim O48-C48A
 with sigma of 0.02
 C49-C48 \\sim C49A-C48A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Si1 \\sim Si2 \\sim C50A \\sim C51 \\sim C52A \\sim C50 \\sim C49 \\sim C52
\\sim C49A \\sim C51A \\sim C48 \\sim C48A \\sim O48: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08
4. Rigid body (RIGU) restrains
 Si1, Si2, C50A, C51, C52A, C50, C49, C52, C49A, C51A, C48, C48A, O48
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C48A)=Sof(H48A)=Sof(H48B)=Sof(Si2)=Sof(C51)=Sof(H51A)=Sof(H51B)=Sof(H51C)=
 Sof(C52A)=Sof(H52A)=Sof(H52B)=Sof(H52C)=Sof(C49A)=Sof(H49C)=Sof(H49D)=
 Sof(C51A)=Sof(H51D)=Sof(H51E)=Sof(H51F)=1-FVAR(1)
 Sof(Si1)=Sof(C50A)=Sof(H50A)=Sof(H50B)=Sof(H50C)=Sof(C50)=Sof(H50D)=Sof(H50E)=
 Sof(H50F)=Sof(C49)=Sof(H49A)=Sof(H49B)=Sof(C52)=Sof(H52D)=Sof(H52E)=Sof(H52F)=
 Sof(C48)=Sof(H48C)=Sof(H48D)=FVAR(1)
6.a Riding coordinates:
 N10(H10), O1A(H1A)
6.b Secondary CH2 refined with riding coordinates:
 C48A(H48A,H48B), C12(H12A,H12B), C13(H13A,H13B), C6(H6A,H6B), C49(H49A,H49B),
 C49A(H49C,H49D), C48(H48C,H48D)
6.c Me refined with riding coordinates:
 C45(H45A,H45B,H45C), C46(H46A,H46B,H46C), C42(H42A,H42B,H42C), C41(H41A,H41B,
 H41C), C38(H38A,H38B,H38C), C37(H37A,H37B,H37C), C34(H34A,H34B,H34C), C33(H33A,
 H33B,H33C), C30(H30A,H30B,H30C), C29(H29A,H29B,H29C), C26(H26A,H26B,H26C),
 C25(H25A,H25B,H25C), C22(H22A,H22B,H22C), C21(H21A,H21B,H21C), C17(H17A,H17B,
 H17C), C18(H18A,H18B,H18C), C50A(H50A,H50B,H50C), C51(H51A,H51B,H51C),
 C52A(H52A,H52B,H52C), C50(H50D,H50E,H50F), C52(H52D,H52E,H52F), C51A(H51D,H51E,
 H51F)
6.d Aromatic/amide H refined with riding coordinates:
 N7(H7), N8(H8), N9(H9), N11(H11), N12(H12), N13(H13), C7(H7A), C8(H8A),
 C9(H9A), C10(H10A), C1(H1), C2(H2), C3(H3), C4(H4), C15(H15)
;
_atom_sites_solution_hydrogens   mixed
_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
Cu1 Cu 0.68891(14) 0.43768(6) 0.69319(4) 0.0585(4) Uani 1 1 d . . . . .
Cl0A Cl 0.6009(3) 0.40527(12) 0.63758(8) 0.0725(7) Uani 1 1 d . . . . .
O47 O 0.1441(11) 0.4808(5) 0.3032(3) 0.129(4) Uani 1 1 d . . . . .
O48 O 0.2006(12) 0.4506(4) 0.3630(3) 0.106(3) Uani 1 1 d D U . . .
O51 O 0.4983(9) 0.4776(3) 0.3312(2) 0.076(2) Uani 1 1 d . . . . .
O54 O 0.7064(7) 0.5969(3) 0.36505(18) 0.0596(16) Uani 1 1 d . . . . .
O57 O 0.3989(5) 0.6421(3) 0.42124(16) 0.0491(15) Uani 1 1 d . . . . .
O60 O 0.3996(7) 0.5318(3) 0.47894(19) 0.0603(17) Uani 1 1 d . . . . .
O63 O 0.7374(6) 0.5444(3) 0.51745(19) 0.0629(18) Uani 1 1 d . . . . .
O66 O 0.6987(7) 0.6696(3) 0.5527(2) 0.0598(17) Uani 1 1 d . . . . .
O69 O 0.4042(6) 0.6486(3) 0.60626(19) 0.0541(16) Uani 1 1 d . . . . .
N2 N 0.7649(8) 0.4668(3) 0.7460(2) 0.055(2) Uani 1 1 d . . . . .
N4 N 0.5838(8) 0.5147(3) 0.6945(2) 0.0512(18) Uani 1 1 d . . . . .
N1 N 0.5938(9) 0.3798(4) 0.7293(3) 0.067(2) Uani 1 1 d . . . . .
N5 N 0.5097(8) 0.5486(3) 0.6710(2) 0.0511(19) Uani 1 1 d . . . . .
N7 N 0.5727(8) 0.6839(3) 0.6482(2) 0.054(2) Uani 1 1 d . . . . .
H7 H 0.600506 0.687184 0.672754 0.065 Uiso 1 1 calc R . . . .
N8 N 0.7670(7) 0.6180(3) 0.6051(2) 0.051(2) Uani 1 1 d . . . . .
H8 H 0.765486 0.614783 0.630745 0.061 Uiso 1 1 calc R . . . .
N9 N 0.5837(7) 0.5371(3) 0.5694(2) 0.0524(19) Uani 1 1 d . . . . .
H9 H 0.570166 0.543417 0.594588 0.063 Uiso 1 1 calc R . . . .
N10 N 0.4128(7) 0.6050(3) 0.5208(2) 0.0465(18) Uani 1 1 d . . . . .
H10 H 0.363683 0.609535 0.542042 0.056 Uiso 1 1 d R . . . .
N11 N 0.5971(6) 0.6387(3) 0.46085(19) 0.0412(16) Uani 1 1 d . . . . .
H11 H 0.629564 0.636127 0.485083 0.049 Uiso 1 1 calc R . . . .
N12 N 0.6438(8) 0.5431(3) 0.4167(2) 0.0526(19) Uani 1 1 d . . . . .
H12 H 0.631521 0.541432 0.442284 0.063 Uiso 1 1 calc R . . . .
N13 N 0.3885(7) 0.5350(4) 0.3738(2) 0.061(2) Uani 1 1 d . . . . .
H13 H 0.393583 0.551314 0.396793 0.073 Uiso 1 1 calc R . . . .
C48A C 0.157(9) 0.4009(17) 0.3434(14) 0.135(12) Uani 0.399(17) 1 d D U P A 2
H48A H 0.237212 0.385126 0.327149 0.162 Uiso 0.399(17) 1 calc R . P A 2
H48B H 0.067863 0.405864 0.327407 0.162 Uiso 0.399(17) 1 calc R . P A 2
C7 C 0.9859(13) 0.4073(5) 0.6534(3) 0.072(3) Uani 1 1 d . . . . .
H7A H 0.930997 0.385223 0.635634 0.087 Uiso 1 1 calc R . . . .
C8 C 1.1310(13) 0.4091(5) 0.6494(4) 0.080(3) Uani 1 1 d . . . . .
H8A H 1.178333 0.388812 0.629143 0.096 Uiso 1 1 calc R . . . .
C9 C 1.2128(11) 0.4417(5) 0.6754(4) 0.079(3) Uani 1 1 d . . . . .
H9A H 1.315801 0.445476 0.672111 0.094 Uiso 1 1 calc R . . . .
N3 N 0.9133(9) 0.4350(4) 0.6815(3) 0.067(2) Uani 1 1 d . . . . .
C11 C 0.9925(11) 0.4642(5) 0.7083(3) 0.064(3) Uani 1 1 d . . . . .
C12 C 0.9058(11) 0.4955(4) 0.7375(3) 0.062(3) Uani 1 1 d . . . . .
H12A H 0.885212 0.533142 0.727285 0.074 Uiso 1 1 calc R . . . .
H12B H 0.963201 0.499373 0.761959 0.074 Uiso 1 1 calc R . . . .
C10 C 1.1438(10) 0.4677(5) 0.7055(3) 0.066(3) Uani 1 1 d . . . . .
H10A H 1.198565 0.488034 0.724322 0.079 Uiso 1 1 calc R . . . .
C13 C 0.6593(11) 0.5052(5) 0.7637(3) 0.061(3) Uani 1 1 d . . . . .
H13A H 0.711650 0.531880 0.780785 0.073 Uiso 1 1 calc R . . . .
H13B H 0.588573 0.484372 0.780100 0.073 Uiso 1 1 calc R . . . .
C14 C 0.5788(10) 0.5358(5) 0.7322(3) 0.062(3) Uani 1 1 d . . . . .
C1 C 0.4821(11) 0.3456(5) 0.7235(3) 0.069(3) Uani 1 1 d . . . . .
H1 H 0.433160 0.347666 0.698998 0.082 Uiso 1 1 calc R . . . .
C2 C 0.4306(13) 0.3071(5) 0.7504(3) 0.075(3) Uani 1 1 d . . . . .
H2 H 0.357429 0.280928 0.743308 0.090 Uiso 1 1 calc R . . . .
C3 C 0.4899(12) 0.3080(5) 0.7885(4) 0.075(3) Uani 1 1 d . . . . .
H3 H 0.451259 0.284604 0.808320 0.090 Uiso 1 1 calc R . . . .
C4 C 0.6089(13) 0.3447(5) 0.7968(3) 0.072(3) Uani 1 1 d . . . . .
H4 H 0.654469 0.345071 0.821879 0.087 Uiso 1 1 calc R . . . .
C5 C 0.6560(10) 0.3799(4) 0.7668(3) 0.065(3) Uani 1 1 d . . . . .
C6 C 0.7895(11) 0.4181(4) 0.7708(3) 0.062(3) Uani 1 1 d . . . . .
H6A H 0.802076 0.429495 0.798447 0.075 Uiso 1 1 calc R . . . .
H6B H 0.879477 0.398410 0.762310 0.075 Uiso 1 1 calc R . . . .
N6 N 0.4551(7) 0.5897(3) 0.6938(2) 0.0484(18) Uani 1 1 d . . . . .
C15 C 0.4969(11) 0.5829(4) 0.7313(3) 0.062(3) Uani 1 1 d . . . . .
H15 H 0.473778 0.606200 0.752904 0.075 Uiso 1 1 calc R . . . .
C16 C 0.3612(9) 0.6321(4) 0.6755(3) 0.047(2) Uani 1 1 d . . . . .
C19 C 0.4498(9) 0.6558(4) 0.6407(3) 0.051(2) Uani 1 1 d . . . . .
C20 C 0.6638(9) 0.7094(4) 0.6179(3) 0.050(2) Uani 1 1 d . . . . .
C23 C 0.7100(9) 0.6642(4) 0.5886(3) 0.052(2) Uani 1 1 d . . . . .
C24 C 0.8316(9) 0.5728(4) 0.5816(3) 0.050(2) Uani 1 1 d . . . . .
C27 C 0.7128(8) 0.5507(4) 0.5526(3) 0.048(2) Uani 1 1 d . . . . .
C28 C 0.4651(9) 0.5119(4) 0.5461(3) 0.053(2) Uani 1 1 d . . . . .
C31 C 0.4243(8) 0.5509(5) 0.5114(3) 0.054(3) Uani 1 1 d . . . . .
C32 C 0.3566(9) 0.6444(4) 0.4916(3) 0.050(2) Uani 1 1 d . . . . .
C35 C 0.4545(9) 0.6400(4) 0.4541(3) 0.043(2) Uani 1 1 d . . . . .
C36 C 0.7045(8) 0.6417(4) 0.4275(2) 0.047(2) Uani 1 1 d . . . . .
C39 C 0.6817(8) 0.5922(4) 0.4006(3) 0.049(2) Uani 1 1 d . . . . .
C40 C 0.6223(12) 0.4927(4) 0.3939(3) 0.064(3) Uani 1 1 d . . . . .
C43 C 0.5000(12) 0.5018(5) 0.3620(4) 0.071(3) Uani 1 1 d . . . . .
C44 C 0.2607(10) 0.5444(5) 0.3492(3) 0.069(3) Uani 1 1 d . . . . .
C47 C 0.1976(15) 0.4897(6) 0.3344(5) 0.088(4) Uani 1 1 d . . . . .
C45 C 0.1379(10) 0.5699(5) 0.3760(3) 0.076(3) Uani 1 1 d . . . . .
H45A H 0.049645 0.576806 0.360302 0.114 Uiso 1 1 calc R . . . .
H45B H 0.114629 0.543999 0.397192 0.114 Uiso 1 1 calc R . . . .
H45C H 0.172932 0.604919 0.387157 0.114 Uiso 1 1 calc R . . . .
C46 C 0.2950(15) 0.5814(5) 0.3148(4) 0.093(4) Uani 1 1 d . . . . .
H46A H 0.206203 0.586611 0.298981 0.140 Uiso 1 1 calc R . . . .
H46B H 0.329536 0.617385 0.324317 0.140 Uiso 1 1 calc R . . . .
H46C H 0.371521 0.564192 0.298652 0.140 Uiso 1 1 calc R . . . .
C42 C 0.7654(12) 0.4739(5) 0.3736(3) 0.075(3) Uani 1 1 d . . . . .
H42A H 0.746639 0.439968 0.358546 0.112 Uiso 1 1 calc R . . . .
H42B H 0.799496 0.503085 0.355814 0.112 Uiso 1 1 calc R . . . .
H42C H 0.840767 0.466580 0.393394 0.112 Uiso 1 1 calc R . . . .
C41 C 0.5685(14) 0.4461(5) 0.4204(3) 0.082(3) Uani 1 1 d . . . . .
H41A H 0.554376 0.412362 0.404871 0.122 Uiso 1 1 calc R . . . .
H41B H 0.641505 0.439061 0.440961 0.122 Uiso 1 1 calc R . . . .
H41C H 0.475205 0.456799 0.432535 0.122 Uiso 1 1 calc R . . . .
C38 C 0.6900(10) 0.6952(4) 0.4060(3) 0.053(2) Uani 1 1 d . . . . .
H38A H 0.760837 0.696304 0.384439 0.079 Uiso 1 1 calc R . . . .
H38B H 0.590271 0.698612 0.395544 0.079 Uiso 1 1 calc R . . . .
H38C H 0.709376 0.726000 0.424068 0.079 Uiso 1 1 calc R . . . .
C37 C 0.8584(8) 0.6356(4) 0.4463(3) 0.051(2) Uani 1 1 d . . . . .
H37A H 0.864514 0.600130 0.460128 0.077 Uiso 1 1 calc R . . . .
H37B H 0.933636 0.636985 0.425775 0.077 Uiso 1 1 calc R . . . .
H37C H 0.874543 0.665984 0.464900 0.077 Uiso 1 1 calc R . . . .
C34 C 0.1990(10) 0.6340(5) 0.4823(3) 0.061(3) Uani 1 1 d . . . . .
H34A H 0.165373 0.660979 0.462801 0.091 Uiso 1 1 calc R . . . .
H34B H 0.187816 0.596458 0.471805 0.091 Uiso 1 1 calc R . . . .
H34C H 0.140307 0.637774 0.506233 0.091 Uiso 1 1 calc R . . . .
C33 C 0.3750(11) 0.7034(4) 0.5085(3) 0.063(3) Uani 1 1 d . . . . .
H33A H 0.338265 0.730558 0.489547 0.094 Uiso 1 1 calc R . . . .
H33B H 0.319291 0.706507 0.532970 0.094 Uiso 1 1 calc R . . . .
H33C H 0.479118 0.710446 0.513701 0.094 Uiso 1 1 calc R . . . .
C30 C 0.3289(9) 0.5075(4) 0.5735(3) 0.056(2) Uani 1 1 d . . . . .
H30A H 0.247011 0.490860 0.559114 0.083 Uiso 1 1 calc R . . . .
H30B H 0.353143 0.484363 0.596212 0.083 Uiso 1 1 calc R . . . .
H30C H 0.300918 0.544627 0.582490 0.083 Uiso 1 1 calc R . . . .
C29 C 0.5062(12) 0.4544(4) 0.5320(3) 0.070(3) Uani 1 1 d . . . . .
H29A H 0.425031 0.438950 0.516598 0.105 Uiso 1 1 calc R . . . .
H29B H 0.594236 0.456708 0.515534 0.105 Uiso 1 1 calc R . . . .
H29C H 0.525790 0.430503 0.554558 0.105 Uiso 1 1 calc R . . . .
C26 C 0.8756(9) 0.5269(4) 0.6095(3) 0.054(2) Uani 1 1 d . . . . .
H26A H 0.918950 0.496276 0.594634 0.081 Uiso 1 1 calc R . . . .
H26B H 0.947676 0.541143 0.628313 0.081 Uiso 1 1 calc R . . . .
H26C H 0.788753 0.513679 0.623621 0.081 Uiso 1 1 calc R . . . .
C25 C 0.9622(9) 0.5936(5) 0.5581(3) 0.064(3) Uani 1 1 d . . . . .
H25A H 1.003571 0.563051 0.542772 0.096 Uiso 1 1 calc R . . . .
H25B H 0.930123 0.623190 0.540388 0.096 Uiso 1 1 calc R . . . .
H25C H 1.037052 0.608065 0.576036 0.096 Uiso 1 1 calc R . . . .
C22 C 0.8023(10) 0.7333(4) 0.6365(3) 0.065(3) Uani 1 1 d . . . . .
H22A H 0.863334 0.750378 0.616184 0.097 Uiso 1 1 calc R . . . .
H22B H 0.775067 0.761252 0.656007 0.097 Uiso 1 1 calc R . . . .
H22C H 0.857541 0.703477 0.649309 0.097 Uiso 1 1 calc R . . . .
C21 C 0.5782(11) 0.7546(4) 0.5973(3) 0.060(3) Uani 1 1 d . . . . .
H21A H 0.639706 0.771635 0.577081 0.090 Uiso 1 1 calc R . . . .
H21B H 0.490302 0.738701 0.585202 0.090 Uiso 1 1 calc R . . . .
H21C H 0.549042 0.782887 0.616465 0.090 Uiso 1 1 calc R . . . .
C17 C 0.2185(9) 0.6065(4) 0.6617(3) 0.059(3) Uani 1 1 d . . . . .
H17A H 0.157141 0.635046 0.649589 0.089 Uiso 1 1 calc R . . . .
H17B H 0.239473 0.577327 0.642532 0.089 Uiso 1 1 calc R . . . .
H17C H 0.166670 0.590440 0.684205 0.089 Uiso 1 1 calc R . . . .
C18 C 0.3292(11) 0.6777(4) 0.7068(3) 0.063(3) Uani 1 1 d . . . . .
H18A H 0.266777 0.706511 0.695257 0.095 Uiso 1 1 calc R . . . .
H18B H 0.278920 0.661090 0.729279 0.095 Uiso 1 1 calc R . . . .
H18C H 0.421941 0.694285 0.715479 0.095 Uiso 1 1 calc R . . . .
Si1 Si 0.168(2) 0.2809(5) 0.3790(6) 0.221(8) Uani 0.601(17) 1 d D U P A 1
Si2 Si 0.043(3) 0.2922(8) 0.3689(8) 0.196(9) Uani 0.399(17) 1 d D U P A 2
C50A C 0.142(6) 0.253(2) 0.3270(11) 0.31(2) Uani 0.601(17) 1 d D U P A 1
H50A H 0.072004 0.276444 0.312789 0.472 Uiso 0.601(17) 1 calc R . P A 1
H50B H 0.236331 0.253014 0.313251 0.472 Uiso 0.601(17) 1 calc R . P A 1
H50C H 0.103770 0.214966 0.328182 0.472 Uiso 0.601(17) 1 calc R . P A 1
C51 C 0.189(6) 0.269(2) 0.3325(16) 0.26(2) Uani 0.399(17) 1 d D U P A 2
H51A H 0.190600 0.294609 0.310226 0.383 Uiso 0.399(17) 1 calc R . P A 2
H51B H 0.284770 0.268680 0.345323 0.383 Uiso 0.399(17) 1 calc R . P A 2
H51C H 0.165188 0.231587 0.323136 0.383 Uiso 0.399(17) 1 calc R . P A 2
C52A C -0.142(5) 0.292(3) 0.3439(18) 0.31(3) Uani 0.399(17) 1 d D U P A 2
H52A H -0.140909 0.317899 0.321847 0.458 Uiso 0.399(17) 1 calc R . P A 2
H52B H -0.163898 0.254578 0.334340 0.458 Uiso 0.399(17) 1 calc R . P A 2
H52C H -0.217821 0.303277 0.362735 0.458 Uiso 0.399(17) 1 calc R . P A 2
C50 C 0.302(4) 0.2345(13) 0.4048(12) 0.26(2) Uani 0.601(17) 1 d D U P A 1
H50D H 0.396673 0.236022 0.391336 0.391 Uiso 0.601(17) 1 calc R . P A 1
H50E H 0.313776 0.246996 0.431960 0.391 Uiso 0.601(17) 1 calc R . P A 1
H50F H 0.264832 0.196410 0.404592 0.391 Uiso 0.601(17) 1 calc R . P A 1
C49 C 0.236(4) 0.3544(10) 0.3836(11) 0.152(10) Uani 0.601(17) 1 d D U P A 1
H49A H 0.231849 0.366075 0.411404 0.183 Uiso 0.601(17) 1 calc R . P A 1
H49B H 0.339416 0.356393 0.374874 0.183 Uiso 0.601(17) 1 calc R . P A 1
C52 C -0.016(4) 0.2789(18) 0.4043(14) 0.28(2) Uani 0.601(17) 1 d D U P A 1
H52D H -0.084983 0.303311 0.390509 0.418 Uiso 0.601(17) 1 calc R . P A 1
H52E H -0.054162 0.240920 0.404095 0.418 Uiso 0.601(17) 1 calc R . P A 1
H52F H -0.005218 0.291506 0.431463 0.418 Uiso 0.601(17) 1 calc R . P A 1
C49A C 0.126(7) 0.3632(18) 0.3844(16) 0.143(11) Uani 0.399(17) 1 d D U P A 2
H49C H 0.056670 0.383079 0.401786 0.172 Uiso 0.399(17) 1 calc R . P A 2
H49D H 0.218953 0.357427 0.398883 0.172 Uiso 0.399(17) 1 calc R . P A 2
C51A C 0.041(8) 0.242(3) 0.4114(17) 0.29(3) Uani 0.399(17) 1 d D U P A 2
H51D H 0.137393 0.242520 0.424246 0.429 Uiso 0.399(17) 1 calc R . P A 2
H51E H -0.034350 0.253652 0.430182 0.429 Uiso 0.399(17) 1 calc R . P A 2
H51F H 0.019573 0.204954 0.401787 0.429 Uiso 0.399(17) 1 calc R . P A 2
C48 C 0.132(4) 0.3981(10) 0.3561(9) 0.112(8) Uani 0.601(17) 1 d D U P A 1
H48C H 0.136246 0.387967 0.327963 0.134 Uiso 0.601(17) 1 calc R . P A 1
H48D H 0.028831 0.398180 0.364873 0.134 Uiso 0.601(17) 1 calc R . P A 1
O0A O 0.8354(7) 0.6217(3) 0.6976(3) 0.069(2) Uani 1 1 d D . . . .
O2 O 0.7058(13) 0.6873(4) 0.7235(3) 0.112(3) Uani 1 1 d D . . . .
C2A C 0.7967(15) 0.6482(5) 0.7249(4) 0.100(5) Uani 1 1 d D . . . .
O1A O 0.848(3) 0.6354(6) 0.7585(4) 0.232(10) Uani 1 1 d D . . . .
H1A H 0.795016 0.649198 0.776189 0.349 Uiso 1 1 d R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 Cl0A 2.203(3) . ?
Cu1 N2 2.055(8) . ?
Cu1 N4 2.091(7) . ?
Cu1 N1 2.054(9) . ?
Cu1 N3 2.084(8) . ?
O47 C47 1.189(15) . ?
O48 C48A 1.43(3) . ?
O48 C47 1.357(16) . ?
O48 C48 1.43(2) . ?
O51 C43 1.201(13) . ?
O54 C39 1.237(10) . ?
O57 C35 1.230(10) . ?
O60 C31 1.221(12) . ?
O63 C27 1.229(10) . ?
O66 C23 1.238(11) . ?
O69 C19 1.257(11) . ?
N2 C12 1.488(12) . ?
N2 C13 1.466(12) . ?
N2 C6 1.464(12) . ?
N4 N5 1.331(10) . ?
N4 C14 1.383(13) . ?
N1 C1 1.325(14) . ?
N1 C5 1.399(14) . ?
N5 N6 1.356(10) . ?
N7 H7 0.8800 . ?
N7 C19 1.333(12) . ?
N7 C20 1.462(11) . ?
N8 H8 0.8800 . ?
N8 C23 1.352(11) . ?
N8 C24 1.476(12) . ?
N9 H9 0.8800 . ?
N9 C27 1.349(11) . ?
N9 C28 1.473(12) . ?
N10 H10 0.8595 . ?
N10 C31 1.348(13) . ?
N10 C32 1.469(11) . ?
N11 H11 0.8800 . ?
N11 C35 1.320(10) . ?
N11 C36 1.503(10) . ?
N12 H12 0.8800 . ?
N12 C39 1.353(12) . ?
N12 C40 1.456(13) . ?
N13 H13 0.8800 . ?
N13 C43 1.355(13) . ?
N13 C44 1.452(12) . ?
C48A H48A 0.9900 . ?
C48A H48B 0.9900 . ?
C48A C49A 1.69(4) . ?
C7 H7A 0.9500 . ?
C7 C8 1.330(16) . ?
C7 N3 1.344(13) . ?
C8 H8A 0.9500 . ?
C8 C9 1.401(17) . ?
C9 H9A 0.9500 . ?
C9 C10 1.356(16) . ?
N3 C11 1.359(14) . ?
C11 C12 1.479(15) . ?
C11 C10 1.385(14) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C10 H10A 0.9500 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.497(14) . ?
C14 C15 1.359(14) . ?
C1 H1 0.9500 . ?
C1 C2 1.387(15) . ?
C2 H2 0.9500 . ?
C2 C3 1.406(16) . ?
C3 H3 0.9500 . ?
C3 C4 1.428(16) . ?
C4 H4 0.9500 . ?
C4 C5 1.399(14) . ?
C5 C6 1.531(14) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
N6 C15 1.345(12) . ?
N6 C16 1.473(11) . ?
C15 H15 0.9500 . ?
C16 C19 1.546(12) . ?
C16 C17 1.514(12) . ?
C16 C18 1.562(13) . ?
C20 C23 1.537(14) . ?
C20 C22 1.526(13) . ?
C20 C21 1.514(13) . ?
C24 C27 1.561(13) . ?
C24 C26 1.513(12) . ?
C24 C25 1.521(12) . ?
C28 C31 1.557(13) . ?
C28 C30 1.557(12) . ?
C28 C29 1.515(14) . ?
C32 C35 1.564(11) . ?
C32 C34 1.491(13) . ?
C32 C33 1.545(14) . ?
C36 C39 1.521(13) . ?
C36 C38 1.490(13) . ?
C36 C37 1.550(11) . ?
C40 C43 1.574(15) . ?
C40 C42 1.545(14) . ?
C40 C41 1.525(15) . ?
C44 C47 1.525(16) . ?
C44 C45 1.571(14) . ?
C44 C46 1.508(16) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
Si1 C50A 1.92(2) . ?
Si1 C50 1.87(2) . ?
Si1 C49 1.89(2) . ?
Si1 C52 1.89(3) . ?
Si2 C51 1.90(3) . ?
Si2 C52A 1.89(3) . ?
Si2 C49A 1.95(5) . ?
Si2 C51A 1.88(3) . ?
C50A H50A 0.9800 . ?
C50A H50B 0.9800 . ?
C50A H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52A H52A 0.9800 . ?
C52A H52B 0.9800 . ?
C52A H52C 0.9800 . ?
C50 H50D 0.9800 . ?
C50 H50E 0.9800 . ?
C50 H50F 0.9800 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C48 1.70(3) . ?
C52 H52D 0.9800 . ?
C52 H52E 0.9800 . ?
C52 H52F 0.9800 . ?
C49A H49C 0.9900 . ?
C49A H49D 0.9900 . ?
C51A H51D 0.9800 . ?
C51A H51E 0.9800 . ?
C51A H51F 0.9800 . ?
C48 H48C 0.9900 . ?
C48 H48D 0.9900 . ?
O0A C2A 1.184(11) . ?
O2 C2A 1.256(11) . ?
C2A O1A 1.273(11) . ?
O1A H1A 0.8398 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Cu1 Cl0A 178.0(2) . . ?
N2 Cu1 N4 80.3(3) . . ?
N2 Cu1 N3 81.2(3) . . ?
N4 Cu1 Cl0A 99.7(2) . . ?
N1 Cu1 Cl0A 97.0(3) . . ?
N1 Cu1 N2 81.3(3) . . ?
N1 Cu1 N4 113.5(3) . . ?
N1 Cu1 N3 120.5(3) . . ?
N3 Cu1 Cl0A 100.5(3) . . ?
N3 Cu1 N4 118.7(3) . . ?
C47 O48 C48A 104(2) . . ?
C47 O48 C48 119.3(17) . . ?
C12 N2 Cu1 106.1(6) . . ?
C13 N2 Cu1 110.9(5) . . ?
C13 N2 C12 110.6(8) . . ?
C6 N2 Cu1 106.5(6) . . ?
C6 N2 C12 110.8(7) . . ?
C6 N2 C13 111.8(7) . . ?
N5 N4 Cu1 140.0(6) . . ?
N5 N4 C14 108.4(7) . . ?
C14 N4 Cu1 111.3(6) . . ?
C1 N1 Cu1 131.2(7) . . ?
C1 N1 C5 116.6(9) . . ?
C5 N1 Cu1 112.1(7) . . ?
N4 N5 N6 106.9(7) . . ?
C19 N7 H7 118.1 . . ?
C19 N7 C20 123.7(8) . . ?
C20 N7 H7 118.1 . . ?
C23 N8 H8 118.7 . . ?
C23 N8 C24 122.6(7) . . ?
C24 N8 H8 118.7 . . ?
C27 N9 H9 119.7 . . ?
C27 N9 C28 120.6(8) . . ?
C28 N9 H9 119.7 . . ?
C31 N10 H10 111.3 . . ?
C31 N10 C32 119.6(8) . . ?
C32 N10 H10 108.0 . . ?
C35 N11 H11 119.8 . . ?
C35 N11 C36 120.4(7) . . ?
C36 N11 H11 119.8 . . ?
C39 N12 H12 118.4 . . ?
C39 N12 C40 123.3(8) . . ?
C40 N12 H12 118.4 . . ?
C43 N13 H13 119.3 . . ?
C43 N13 C44 121.4(9) . . ?
C44 N13 H13 119.3 . . ?
O48 C48A H48A 112.5 . . ?
O48 C48A H48B 112.5 . . ?
O48 C48A C49A 96(3) . . ?
H48A C48A H48B 110.0 . . ?
C49A C48A H48A 112.5 . . ?
C49A C48A H48B 112.5 . . ?
C8 C7 H7A 118.4 . . ?
C8 C7 N3 123.2(13) . . ?
N3 C7 H7A 118.4 . . ?
C7 C8 H8A 120.6 . . ?
C7 C8 C9 118.8(12) . . ?
C9 C8 H8A 120.6 . . ?
C8 C9 H9A 120.2 . . ?
C10 C9 C8 119.6(10) . . ?
C10 C9 H9A 120.2 . . ?
C7 N3 Cu1 129.4(8) . . ?
C7 N3 C11 118.4(9) . . ?
C11 N3 Cu1 112.1(7) . . ?
N3 C11 C12 115.7(9) . . ?
N3 C11 C10 120.9(11) . . ?
C10 C11 C12 123.1(11) . . ?
N2 C12 H12A 109.5 . . ?
N2 C12 H12B 109.5 . . ?
C11 C12 N2 110.7(9) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 108.1 . . ?
C9 C10 C11 119.0(11) . . ?
C9 C10 H10A 120.5 . . ?
C11 C10 H10A 120.5 . . ?
N2 C13 H13A 109.7 . . ?
N2 C13 H13B 109.7 . . ?
N2 C13 C14 109.8(8) . . ?
H13A C13 H13B 108.2 . . ?
C14 C13 H13A 109.7 . . ?
C14 C13 H13B 109.7 . . ?
N4 C14 C13 118.0(9) . . ?
C15 C14 N4 107.9(9) . . ?
C15 C14 C13 134.1(10) . . ?
N1 C1 H1 117.3 . . ?
N1 C1 C2 125.4(10) . . ?
C2 C1 H1 117.3 . . ?
C1 C2 H2 121.0 . . ?
C1 C2 C3 118.0(11) . . ?
C3 C2 H2 121.0 . . ?
C2 C3 H3 120.5 . . ?
C2 C3 C4 119.1(10) . . ?
C4 C3 H3 120.5 . . ?
C3 C4 H4 121.2 . . ?
C5 C4 C3 117.6(10) . . ?
C5 C4 H4 121.2 . . ?
N1 C5 C4 122.9(10) . . ?
N1 C5 C6 113.8(9) . . ?
C4 C5 C6 123.0(10) . . ?
N2 C6 C5 108.0(8) . . ?
N2 C6 H6A 110.1 . . ?
N2 C6 H6B 110.1 . . ?
C5 C6 H6A 110.1 . . ?
C5 C6 H6B 110.1 . . ?
H6A C6 H6B 108.4 . . ?
N5 N6 C16 118.5(7) . . ?
C15 N6 N5 110.6(7) . . ?
C15 N6 C16 130.9(8) . . ?
C14 C15 H15 126.9 . . ?
N6 C15 C14 106.2(9) . . ?
N6 C15 H15 126.9 . . ?
N6 C16 C19 106.3(6) . . ?
N6 C16 C17 110.3(7) . . ?
N6 C16 C18 107.9(7) . . ?
C19 C16 C18 111.2(8) . . ?
C17 C16 C19 111.2(8) . . ?
C17 C16 C18 109.9(7) . . ?
O69 C19 N7 121.9(8) . . ?
O69 C19 C16 119.5(8) . . ?
N7 C19 C16 118.6(9) . . ?
N7 C20 C23 108.4(7) . . ?
N7 C20 C22 109.5(8) . . ?
N7 C20 C21 109.8(7) . . ?
C22 C20 C23 108.2(7) . . ?
C21 C20 C23 110.6(8) . . ?
C21 C20 C22 110.3(8) . . ?
O66 C23 N8 121.9(9) . . ?
O66 C23 C20 123.2(8) . . ?
N8 C23 C20 114.9(8) . . ?
N8 C24 C27 108.7(6) . . ?
N8 C24 C26 107.8(7) . . ?
N8 C24 C25 110.6(8) . . ?
C26 C24 C27 109.5(8) . . ?
C26 C24 C25 111.5(7) . . ?
C25 C24 C27 108.7(7) . . ?
O63 C27 N9 123.0(8) . . ?
O63 C27 C24 122.3(7) . . ?
N9 C27 C24 114.6(8) . . ?
N9 C28 C31 109.6(8) . . ?
N9 C28 C30 106.7(7) . . ?
N9 C28 C29 111.7(7) . . ?
C30 C28 C31 107.9(7) . . ?
C29 C28 C31 111.7(8) . . ?
C29 C28 C30 109.1(8) . . ?
O60 C31 N10 124.4(9) . . ?
O60 C31 C28 120.4(10) . . ?
N10 C31 C28 115.2(9) . . ?
N10 C32 C35 108.2(7) . . ?
N10 C32 C34 111.7(8) . . ?
N10 C32 C33 107.8(8) . . ?
C34 C32 C35 111.4(7) . . ?
C34 C32 C33 109.8(8) . . ?
C33 C32 C35 107.8(7) . . ?
O57 C35 N11 124.5(7) . . ?
O57 C35 C32 120.5(7) . . ?
N11 C35 C32 114.8(7) . . ?
N11 C36 C39 109.3(7) . . ?
N11 C36 C37 105.7(6) . . ?
C39 C36 C37 107.4(7) . . ?
C38 C36 N11 110.8(7) . . ?
C38 C36 C39 111.9(7) . . ?
C38 C36 C37 111.4(8) . . ?
O54 C39 N12 121.7(9) . . ?
O54 C39 C36 119.6(9) . . ?
N12 C39 C36 118.6(8) . . ?
N12 C40 C43 110.4(8) . . ?
N12 C40 C42 111.8(9) . . ?
N12 C40 C41 110.0(8) . . ?
C42 C40 C43 109.1(8) . . ?
C41 C40 C43 106.6(9) . . ?
C41 C40 C42 108.7(9) . . ?
O51 C43 N13 122.5(10) . . ?
O51 C43 C40 123.0(10) . . ?
N13 C43 C40 114.1(10) . . ?
N13 C44 C47 111.0(10) . . ?
N13 C44 C45 107.2(8) . . ?
N13 C44 C46 112.1(9) . . ?
C47 C44 C45 105.3(9) . . ?
C46 C44 C47 109.5(11) . . ?
C46 C44 C45 111.6(10) . . ?
O47 C47 O48 121.6(13) . . ?
O47 C47 C44 127.3(15) . . ?
O48 C47 C44 110.9(11) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 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 . . ?
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 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C50 Si1 C50A 107.8(13) . . ?
C50 Si1 C49 108.0(18) . . ?
C50 Si1 C52 110.5(14) . . ?
C49 Si1 C50A 117(2) . . ?
C52 Si1 C50A 107.8(13) . . ?
C52 Si1 C49 106(2) . . ?
C51 Si2 C49A 100(2) . . ?
C52A Si2 C51 109.1(15) . . ?
C52A Si2 C49A 118(3) . . ?
C51A Si2 C51 108.8(15) . . ?
C51A Si2 C52A 109.6(16) . . ?
C51A Si2 C49A 111(3) . . ?
Si1 C50A H50A 109.5 . . ?
Si1 C50A H50B 109.5 . . ?
Si1 C50A H50C 109.5 . . ?
H50A C50A H50B 109.5 . . ?
H50A C50A H50C 109.5 . . ?
H50B C50A H50C 109.5 . . ?
Si2 C51 H51A 109.5 . . ?
Si2 C51 H51B 109.5 . . ?
Si2 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
Si2 C52A H52A 109.5 . . ?
Si2 C52A H52B 109.5 . . ?
Si2 C52A H52C 109.5 . . ?
H52A C52A H52B 109.5 . . ?
H52A C52A H52C 109.5 . . ?
H52B C52A H52C 109.5 . . ?
Si1 C50 H50D 109.5 . . ?
Si1 C50 H50E 109.5 . . ?
Si1 C50 H50F 109.5 . . ?
H50D C50 H50E 109.5 . . ?
H50D C50 H50F 109.5 . . ?
H50E C50 H50F 109.5 . . ?
Si1 C49 H49A 109.5 . . ?
Si1 C49 H49B 109.5 . . ?
H49A C49 H49B 108.1 . . ?
C48 C49 Si1 111(2) . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
Si1 C52 H52D 109.5 . . ?
Si1 C52 H52E 109.5 . . ?
Si1 C52 H52F 109.5 . . ?
H52D C52 H52E 109.5 . . ?
H52D C52 H52F 109.5 . . ?
H52E C52 H52F 109.5 . . ?
C48A C49A Si2 108(3) . . ?
C48A C49A H49C 110.0 . . ?
C48A C49A H49D 110.0 . . ?
Si2 C49A H49C 110.0 . . ?
Si2 C49A H49D 110.0 . . ?
H49C C49A H49D 108.4 . . ?
Si2 C51A H51D 109.5 . . ?
Si2 C51A H51E 109.5 . . ?
Si2 C51A H51F 109.5 . . ?
H51D C51A H51E 109.5 . . ?
H51D C51A H51F 109.5 . . ?
H51E C51A H51F 109.5 . . ?
O48 C48 C49 103(2) . . ?
O48 C48 H48C 111.3 . . ?
O48 C48 H48D 111.3 . . ?
C49 C48 H48C 111.3 . . ?
C49 C48 H48D 111.3 . . ?
H48C C48 H48D 109.2 . . ?
O0A C2A O2 124.9(11) . . ?
O0A C2A O1A 117.9(14) . . ?
O2 C2A O1A 117.2(15) . . ?
C2A O1A H1A 110.1 . . ?

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
Cu1 N2 C12 C11 -40.4(8) . . . . ?
Cu1 N2 C13 C14 -31.8(10) . . . . ?
Cu1 N2 C6 C5 -45.6(9) . . . . ?
Cu1 N4 N5 N6 171.8(6) . . . . ?
Cu1 N4 C14 C13 6.3(10) . . . . ?
Cu1 N4 C14 C15 -174.1(6) . . . . ?
Cu1 N1 C1 C2 178.3(9) . . . . ?
Cu1 N1 C5 C4 179.3(8) . . . . ?
Cu1 N1 C5 C6 -6.3(11) . . . . ?
Cu1 N3 C11 C12 -5.4(11) . . . . ?
Cu1 N3 C11 C10 -179.6(8) . . . . ?
O48 C48A C49A Si2 174(4) . . . . ?
N2 C13 C14 N4 16.8(12) . . . . ?
N2 C13 C14 C15 -162.7(10) . . . . ?
N4 N5 N6 C15 1.5(9) . . . . ?
N4 N5 N6 C16 -177.0(6) . . . . ?
N4 C14 C15 N6 -0.5(11) . . . . ?
N1 C1 C2 C3 7.5(18) . . . . ?
N1 C5 C6 N2 35.1(12) . . . . ?
N5 N4 C14 C13 -178.2(8) . . . . ?
N5 N4 C14 C15 1.4(10) . . . . ?
N5 N6 C15 C14 -0.6(10) . . . . ?
N5 N6 C16 C19 -54.0(10) . . . . ?
N5 N6 C16 C17 66.6(9) . . . . ?
N5 N6 C16 C18 -173.4(7) . . . . ?
N7 C20 C23 O66 131.3(8) . . . . ?
N7 C20 C23 N8 -49.8(10) . . . . ?
N8 C24 C27 O63 130.6(9) . . . . ?
N8 C24 C27 N9 -51.9(10) . . . . ?
N9 C28 C31 O60 138.8(8) . . . . ?
N9 C28 C31 N10 -44.0(9) . . . . ?
N10 C32 C35 O57 140.2(8) . . . . ?
N10 C32 C35 N11 -45.2(11) . . . . ?
N11 C36 C39 O54 148.7(7) . . . . ?
N11 C36 C39 N12 -35.5(10) . . . . ?
N12 C40 C43 O51 150.6(10) . . . . ?
N12 C40 C43 N13 -35.8(12) . . . . ?
N13 C44 C47 O47 -143.8(13) . . . . ?
N13 C44 C47 O48 40.1(14) . . . . ?
C48A O48 C47 O47 11(4) . . . . ?
C48A O48 C47 C44 -172(3) . . . . ?
C7 C8 C9 C10 3.9(18) . . . . ?
C7 N3 C11 C12 177.7(9) . . . . ?
C7 N3 C11 C10 3.5(15) . . . . ?
C8 C7 N3 Cu1 -179.8(9) . . . . ?
C8 C7 N3 C11 -3.5(17) . . . . ?
C8 C9 C10 C11 -3.9(16) . . . . ?
N3 C7 C8 C9 -0.2(19) . . . . ?
N3 C11 C12 N2 31.3(11) . . . . ?
N3 C11 C10 C9 0.2(15) . . . . ?
C12 N2 C13 C14 85.6(10) . . . . ?
C12 N2 C6 C5 -160.5(8) . . . . ?
C12 C11 C10 C9 -173.7(9) . . . . ?
C10 C11 C12 N2 -154.6(9) . . . . ?
C13 N2 C12 C11 -160.7(7) . . . . ?
C13 N2 C6 C5 75.6(10) . . . . ?
C13 C14 C15 N6 179.0(10) . . . . ?
C14 N4 N5 N6 -1.8(9) . . . . ?
C1 N1 C5 C4 2.6(15) . . . . ?
C1 N1 C5 C6 177.0(9) . . . . ?
C1 C2 C3 C4 -5.7(17) . . . . ?
C2 C3 C4 C5 3.0(16) . . . . ?
C3 C4 C5 N1 -1.4(16) . . . . ?
C3 C4 C5 C6 -175.3(9) . . . . ?
C4 C5 C6 N2 -150.6(10) . . . . ?
C5 N1 C1 C2 -5.8(16) . . . . ?
C6 N2 C12 C11 74.7(10) . . . . ?
C6 N2 C13 C14 -150.4(8) . . . . ?
N6 C16 C19 O69 115.1(9) . . . . ?
N6 C16 C19 N7 -65.4(10) . . . . ?
C15 N6 C16 C19 127.8(10) . . . . ?
C15 N6 C16 C17 -111.5(10) . . . . ?
C15 N6 C16 C18 8.4(12) . . . . ?
C16 N6 C15 C14 177.7(8) . . . . ?
C19 N7 C20 C23 -57.0(11) . . . . ?
C19 N7 C20 C22 -174.8(8) . . . . ?
C19 N7 C20 C21 64.0(11) . . . . ?
C20 N7 C19 O69 1.1(13) . . . . ?
C20 N7 C19 C16 -178.4(8) . . . . ?
C23 N8 C24 C27 -58.2(10) . . . . ?
C23 N8 C24 C26 -176.8(8) . . . . ?
C23 N8 C24 C25 61.0(10) . . . . ?
C24 N8 C23 O66 5.5(13) . . . . ?
C24 N8 C23 C20 -173.4(7) . . . . ?
C27 N9 C28 C31 -57.7(10) . . . . ?
C27 N9 C28 C30 -174.3(8) . . . . ?
C27 N9 C28 C29 66.6(11) . . . . ?
C28 N9 C27 O63 2.1(14) . . . . ?
C28 N9 C27 C24 -175.5(7) . . . . ?
C31 N10 C32 C35 -56.3(10) . . . . ?
C31 N10 C32 C34 66.6(10) . . . . ?
C31 N10 C32 C33 -172.7(7) . . . . ?
C32 N10 C31 O60 4.8(12) . . . . ?
C32 N10 C31 C28 -172.2(7) . . . . ?
C35 N11 C36 C39 -61.4(10) . . . . ?
C35 N11 C36 C38 62.4(10) . . . . ?
C35 N11 C36 C37 -176.7(8) . . . . ?
C36 N11 C35 O57 2.0(14) . . . . ?
C36 N11 C35 C32 -172.4(7) . . . . ?
C39 N12 C40 C43 -58.0(11) . . . . ?
C39 N12 C40 C42 63.6(11) . . . . ?
C39 N12 C40 C41 -175.5(8) . . . . ?
C40 N12 C39 O54 -2.9(13) . . . . ?
C40 N12 C39 C36 -178.6(7) . . . . ?
C43 N13 C44 C47 49.8(14) . . . . ?
C43 N13 C44 C45 164.2(9) . . . . ?
C43 N13 C44 C46 -73.0(13) . . . . ?
C44 N13 C43 O51 -1.5(16) . . . . ?
C44 N13 C43 C40 -175.1(9) . . . . ?
C47 O48 C48A C49A -166(3) . . . . ?
C47 O48 C48 C49 149.6(19) . . . . ?
C45 C44 C47 O47 100.5(16) . . . . ?
C45 C44 C47 O48 -75.6(12) . . . . ?
C46 C44 C47 O47 -19.5(18) . . . . ?
C46 C44 C47 O48 164.3(10) . . . . ?
C42 C40 C43 O51 27.3(15) . . . . ?
C42 C40 C43 N13 -159.1(9) . . . . ?
C41 C40 C43 O51 -89.9(13) . . . . ?
C41 C40 C43 N13 83.7(11) . . . . ?
C38 C36 C39 O54 25.5(10) . . . . ?
C38 C36 C39 N12 -158.7(7) . . . . ?
C37 C36 C39 O54 -97.1(9) . . . . ?
C37 C36 C39 N12 78.7(9) . . . . ?
C34 C32 C35 O57 17.1(13) . . . . ?
C34 C32 C35 N11 -168.3(8) . . . . ?
C33 C32 C35 O57 -103.5(9) . . . . ?
C33 C32 C35 N11 71.1(10) . . . . ?
C30 C28 C31 O60 -105.4(9) . . . . ?
C30 C28 C31 N10 71.8(9) . . . . ?
C29 C28 C31 O60 14.5(11) . . . . ?
C29 C28 C31 N10 -168.4(8) . . . . ?
C26 C24 C27 O63 -111.9(10) . . . . ?
C26 C24 C27 N9 65.7(9) . . . . ?
C25 C24 C27 O63 10.1(12) . . . . ?
C25 C24 C27 N9 -172.3(8) . . . . ?
C22 C20 C23 O66 -110.0(10) . . . . ?
C22 C20 C23 N8 68.9(9) . . . . ?
C21 C20 C23 O66 10.9(12) . . . . ?
C21 C20 C23 N8 -170.2(7) . . . . ?
C17 C16 C19 O69 -4.9(12) . . . . ?
C17 C16 C19 N7 174.6(8) . . . . ?
C18 C16 C19 O69 -127.7(9) . . . . ?
C18 C16 C19 N7 51.8(10) . . . . ?
Si1 C49 C48 O48 -179(2) . . . . ?
C50A Si1 C49 C48 51(3) . . . . ?
C50 Si1 C49 C48 173(2) . . . . ?
C52 Si1 C49 C48 -69(3) . . . . ?
C48 O48 C47 O47 -3(2) . . . . ?
C48 O48 C47 C44 173.7(17) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.160 -0.250 0.000 851.2 237.8 ?
2 -0.367 0.250 0.500 851.2 237.0 ?
3 -0.017 0.216 0.949 13.6 0.4 ?
4 0.017 0.716 0.551 13.6 0.5 ?
5 0.483 0.284 0.051 13.6 0.5 ?
6 0.517 0.784 0.449 13.6 0.5 ?

_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 2.516
_oxdiff_exptl_absorpt_empirical_full_min 0.462
_vrf_PLAT220_s5009r              
;
PROBLEM: Non-Solvent  Resd 1  C   Ueq(max)/Ueq(min) Range        7.4 Ratio 
RESPONSE: There is a large amount of disorder aroung the TMS group of the
molecule, resulting in apparently large thermal ellipsoids for this group.
Therefore there is a large ratio between Ueq(max) and Ueq(min) for the 
Carbon atoms in the structure. Further modelling of this disorder would 
have overparameterised the problem and resuted in a poorer refinement.
;
_vrf_THETM01_s5009r              
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: Crystals of the sample were very weakly diffracting, only 
achieving a maximum resolution of 0.9A. The data were trimmed to this
resolution accordingly
;
