data_5b
_audit_creation_date              2017-12-14
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_publ_contact_author_address      ?
_publ_contact_author_email        ?
_publ_contact_author_id_orcid     ?
_publ_contact_author_name         ''
_publ_contact_author_phone        ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Palatinus, L. & Chapuis, G. (2007). J. Appl. Cryst., 40, 786-790;
Palatinus, L. & van der Lee, A. (2008). J. Appl. Cryst. 41, 975-984;
Palatinus, L., Prathapa, S. J. & van Smaalen, S. (2012). J. Appl. Cryst. 45,
 575-580.

Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122.
;
# start Validation Reply Form
_vrf_PLAT230_5b
;
PROBLEM: Hirshfeld Test Diff for   I2       --C1        .       13.4 s.u.  
RESPONSE: Due to slight disorder of the CHI2 group
;
# end Validation Reply Form
_chemical_name_common             ?
_chemical_name_systematic
;
 ? 
;
_chemical_formula_moiety          'C49 H109 Cr2 I2 O16 Si4, C3 H7'
_chemical_formula_sum             'C52 H116 Cr2 I2 O16 Si4'
_chemical_formula_weight          1467.61
_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' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Cr' 'Cr' 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'I' 'I' -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Si' 'Si' 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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_id
  _space_group_symop_operation_xyz
 1 'x, y, z'
 2 '-x, -y, -z'

_cell_length_a                    13.6739(4)
_cell_length_b                    14.7859(4)
_cell_length_c                    19.0519(5)
_cell_angle_alpha                 94.5434(14)
_cell_angle_beta                  107.6252(14)
_cell_angle_gamma                 93.1097(14)
_cell_volume                      3647.15(17)
_cell_formula_units_Z             2
_cell_measurement_reflns_used     9435
_cell_measurement_temperature     100(2)
_cell_measurement_theta_max       28.334
_cell_measurement_theta_min       2.748
_exptl_absorpt_coefficient_mu     1.264
_exptl_absorpt_correction_T_max   0.7457
_exptl_absorpt_correction_T_min   0.6890
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0507 before and 0.0421 after correction. The Ratio of minimum to maximum transmission is 0.9240. The λ/2 correction factor is 0.00150.'
_exptl_crystal_colour             'clear reddish orange'
_exptl_crystal_colour_lustre      clear
_exptl_crystal_colour_modifier    reddish
_exptl_crystal_colour_primary     orange
_exptl_crystal_density_diffrn     1.336
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_description        block
_exptl_crystal_F_000              1532
_exptl_crystal_size_max           0.4
_exptl_crystal_size_mid           0.4
_exptl_crystal_size_min           0.3
_exptl_special_details
;
 ? 
;
_diffrn_reflns_av_R_equivalents   0.0312
_diffrn_reflns_av_unetI/netI      0.0220
_diffrn_reflns_limit_h_max        18
_diffrn_reflns_limit_h_min        -18
_diffrn_reflns_limit_k_max        19
_diffrn_reflns_limit_k_min        -19
_diffrn_reflns_limit_l_max        25
_diffrn_reflns_limit_l_min        -25
_diffrn_reflns_number             117347
_diffrn_reflns_theta_full         28.37
_diffrn_reflns_theta_max          28.37
_diffrn_reflns_theta_min          1.62
_diffrn_ambient_temperature       100(2)
_diffrn_detector_area_resol_mean  ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type   'Bruker APEX-II CCD'
_diffrn_measurement_method        'φ and ω scans'
_diffrn_radiation_monochromator   graphite
_diffrn_radiation_type            MoK\a
_diffrn_radiation_wavelength      0.71073
_diffrn_source                    'fine-focus sealed tube'
_diffrn_standards_number          0
_reflns_number_gt                 15509
_reflns_number_total              18203
_reflns_threshold_expression      >2sigma(I)
_computing_cell_refinement        'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection        ?
_computing_data_reduction         'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics     'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material   'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement   'XL (Sheldrick, 2008)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max          2.013
_refine_diff_density_min          -0.869
_refine_diff_density_rms          0.086
_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      722
_refine_ls_number_reflns          18203
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0396
_refine_ls_R_factor_gt            0.0287
_refine_ls_restrained_S_all       1.050
_refine_ls_shift/su_max           0.002
_refine_ls_shift/su_mean          0.000
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0257P)²+5.7736P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme       calc
_refine_ls_wR_factor_gt           0.0641
_refine_ls_wR_factor_ref          0.0704
_refine_special_details
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1)
2.b Secondary CH2 refined with riding coordinates:
 C69(H69A,H69B), C100(H10A,H10B)
2.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C48(H48A,H48B,H48C), C47(H47A,H47B,H47C), C29(H29A,H29B,
 H29C), C19(H19A,H19B,H19C), C27(H27A,H27B,H27C), C32(H32A,H32B,H32C), C16(H16A,
 H16B,H16C), C25(H25A,H25B,H25C), C28(H28A,H28B,H28C), C35(H35A,H35B,H35C),
 C5(H5A,H5B,H5C), C33(H33A,H33B,H33C), C31(H31A,H31B,H31C), C39(H39A,H39B,H39C),
  C24(H24A,H24B,H24C), C17(H17A,H17B,H17C), C7(H7A,H7B,H7C), C23(H23A,H23B,
 H23C), C21(H21A,H21B,H21C), C40(H40A,H40B,H40C), C82(H82A,H82B,H82C), C15(H15A,
 H15B,H15C), C11(H11A,H11B,H11C), C13(H13A,H13B,H13C), C43(H43A,H43B,H43C),
 C49(H49A,H49B,H49C), C45(H45A,H45B,H45C), C12(H12A,H12B,H12C), C36(H36A,H36B,
 H36C), C3(H3A,H3B,H3C), C9(H9A,H9B,H9C), C41(H41A,H41B,H41C), C8(H8A,H8B,H8C),
 C44(H44A,H44B,H44C), C20(H20A,H20B,H20C), C37(H37A,H37B,H37C)
;
_atom_sites_solution_hydrogens    geom
_atom_sites_solution_primary      iterative
_atom_sites_solution_secondary    difmap
_atom_sites_special_details
;
The structure was solved using Patterson Methods, followed by a Tangent Expansion (ShelXS). RE = 0.1, Nqual =  -1, Ralpha = 0.051
;
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_calc_flag
  _atom_site_disorder_assembly
  _atom_site_disorder_group
  _atom_site_refinement_flags_posn
 I2 I 0.339972(11) 0.744293(9) 0.391263(7) 0.01725(4) Uani 1 d A 1 .
 I1 I 0.587315(11) 0.776903(10) 0.367308(8) 0.01944(4) Uani 1 d A 1 .
 Cr1 Cr 0.40636(2) 0.77827(2) 0.227208(17) 0.01014(6) Uani 1 d . . .
 Cr2 Cr 0.23368(2) 0.64746(2) 0.236602(17) 0.01090(6) Uani 1 d . . .
 Si2 Si 0.40311(4) 0.59859(4) 0.15902(3) 0.01064(10) Uani 1 d A . .
 Si1 Si 0.50928(4) 0.99149(4) 0.23453(3) 0.01272(11) Uani 1 d . . .
 Si4 Si 0.17940(4) 0.48886(4) 0.33999(3) 0.01345(11) Uani 1 d . . .
 Si3 Si 0.14543(4) 0.80930(4) 0.19207(3) 0.01380(11) Uani 1 d A . .
 O9 O 0.25649(11) 0.77319(9) 0.19700(8) 0.0129(3) Uani 1 d A . .
 O13 O 0.20124(11) 0.53511(9) 0.27356(8) 0.0144(3) Uani 1 d A . .
 O5 O 0.38132(11) 0.64100(9) 0.23323(7) 0.0114(3) Uani 1 d A . .
 O6 O 0.43969(11) 0.69723(9) 0.13436(8) 0.0136(3) Uani 1 d A . .
 O10 O 0.09139(11) 0.70951(10) 0.20312(8) 0.0148(3) Uani 1 d A . .
 O1 O 0.46076(11) 0.88894(9) 0.20795(8) 0.0142(3) Uani 1 d A . .
 O3 O 0.42942(12) 1.06496(10) 0.19674(8) 0.0170(3) Uani 1 d A . .
 O7 O 0.48788(11) 0.52565(10) 0.16716(8) 0.0151(3) Uani 1 d . . .
 O8 O 0.29878(11) 0.55827(9) 0.09531(8) 0.0153(3) Uani 1 d . . .
 O2 O 0.52895(13) 1.00466(10) 0.32333(8) 0.0214(3) Uani 1 d A . .
 O15 O 0.24741(12) 0.40333(10) 0.36662(9) 0.0185(3) Uani 1 d A . .
 O16 O 0.06045(12) 0.44481(10) 0.32111(9) 0.0189(3) Uani 1 d A . .
 O14 O 0.19660(12) 0.56836(10) 0.40892(8) 0.0181(3) Uani 1 d A . .
 O11 O 0.13870(12) 0.87816(10) 0.25957(9) 0.0201(3) Uani 1 d . . .
 O12 O 0.08528(12) 0.84953(10) 0.11606(9) 0.0190(3) Uani 1 d . . .
 O4 O 0.61092(12) 1.01596(11) 0.21056(10) 0.0251(4) Uani 1 d A . .
 C1 C 0.43018(16) 0.81433(14) 0.33740(12) 0.0174(4) Uani 1 d A 1 .
 H1 H 0.4287 0.8816 0.3471 0.021 Uiso 1 calc A 1 R
 C4 C 0.6575(2) 1.05348(17) 0.43810(13) 0.0281(5) Uani 1 d A . .
 H4A H 0.6455 0.9938 0.4544 0.042 Uiso 1 calc . . GR
 H4B H 0.6780 1.0996 0.4809 0.042 Uiso 1 calc . . GR
 H4C H 0.7123 1.0514 0.4149 0.042 Uiso 1 calc . . GR
 C30 C 0.14980(18) 0.97668(14) 0.27427(14) 0.0225(5) Uani 1 d A . .
 C48 C -0.1026(2) 0.36887(19) 0.26020(17) 0.0357(6) Uani 1 d A . .
 H48A H -0.1237 0.3901 0.3030 0.053 Uiso 1 calc . . GR
 H48B H -0.1405 0.3103 0.2377 0.053 Uiso 1 calc . . GR
 H48C H -0.1176 0.4136 0.2239 0.053 Uiso 1 calc . . GR
 C14 C 0.46228(17) 0.71830(14) 0.06625(11) 0.0161(4) Uani 1 d . . .
 C6 C 0.41569(18) 1.10949(14) 0.13037(12) 0.0197(4) Uani 1 d . . .
 C26 C -0.01033(16) 0.68864(15) 0.21361(12) 0.0174(4) Uani 1 d . . .
 C47 C 0.0488(2) 0.32998(18) 0.21882(15) 0.0317(6) Uani 1 d A . .
 H47A H 0.0358 0.3775 0.1848 0.048 Uiso 1 calc . . GR
 H47B H 0.0114 0.2725 0.1930 0.048 Uiso 1 calc . . GR
 H47C H 0.1227 0.3223 0.2361 0.048 Uiso 1 calc . . GR
 C34 C 0.07424(18) 0.82614(15) 0.03878(13) 0.0215(5) Uani 1 d A . .
 C22 C 0.24374(16) 0.46914(14) 0.07069(12) 0.0157(4) Uani 1 d A . .
 C42 C 0.35543(17) 0.39126(15) 0.38395(12) 0.0198(4) Uani 1 d . . .
 C29 C -0.08696(17) 0.75288(16) 0.17336(14) 0.0246(5) Uani 1 d A . .
 H29A H -0.0629 0.8158 0.1943 0.037 Uiso 1 calc . . GR
 H29B H -0.1544 0.7375 0.1793 0.037 Uiso 1 calc . . GR
 H29C H -0.0928 0.7466 0.1206 0.037 Uiso 1 calc . . GR
 C18 C 0.58977(16) 0.51681(14) 0.21760(12) 0.0168(4) Uani 1 d A . .
 C19 C 0.66240(18) 0.59876(17) 0.21871(14) 0.0243(5) Uani 1 d . . .
 H19A H 0.6677 0.6030 0.1689 0.036 Uiso 1 calc A . GR
 H19B H 0.7306 0.5919 0.2531 0.036 Uiso 1 calc . . GR
 H19C H 0.6357 0.6542 0.2349 0.036 Uiso 1 calc . . GR
 C46 C 0.01203(18) 0.35749(15) 0.28506(14) 0.0228(5) Uani 1 d . . .
 C38 C 0.17379(18) 0.56749(16) 0.47825(12) 0.0213(5) Uani 1 d . . .
 C27 C -0.04328(17) 0.59117(15) 0.18020(13) 0.0211(4) Uani 1 d A . .
 H27A H -0.0484 0.5864 0.1276 0.032 Uiso 1 calc . . GR
 H27B H -0.1104 0.5729 0.1855 0.032 Uiso 1 calc . . GR
 H27C H 0.0077 0.5511 0.2059 0.032 Uiso 1 calc . . GR
 C32 C 0.0486(2) 1.01272(19) 0.2337(2) 0.0463(8) Uani 1 d . . .
 H32A H 0.0330 0.9966 0.1804 0.069 Uiso 1 calc A . GR
 H32B H 0.0538 1.0791 0.2441 0.069 Uiso 1 calc . . GR
 H32C H -0.0065 0.9857 0.2504 0.069 Uiso 1 calc . . GR
 C16 C 0.56252(19) 0.77797(16) 0.09028(13) 0.0233(5) Uani 1 d A . .
 H16A H 0.5555 0.8326 0.1204 0.035 Uiso 1 calc . . GR
 H16B H 0.5792 0.7957 0.0465 0.035 Uiso 1 calc . . GR
 H16C H 0.6178 0.7442 0.1195 0.035 Uiso 1 calc . . GR
 C25 C 0.13068(18) 0.48627(16) 0.04526(14) 0.0252(5) Uani 1 d . . .
 H25A H 0.1116 0.5142 0.0871 0.038 Uiso 1 calc A . GR
 H25B H 0.0891 0.4284 0.0262 0.038 Uiso 1 calc . . GR
 H25C H 0.1182 0.5273 0.0060 0.038 Uiso 1 calc . . GR
 C2 C 0.55921(18) 1.07773(14) 0.38246(12) 0.0197(4) Uani 1 d . . .
 C10 C 0.71772(17) 1.00053(16) 0.22559(13) 0.0212(4) Uani 1 d . . .
 C28 C 0.00567(19) 0.69919(18) 0.29625(13) 0.0264(5) Uani 1 d A . .
 H28A H 0.0585 0.6600 0.3208 0.040 Uiso 1 calc . . GR
 H28B H -0.0591 0.6816 0.3055 0.040 Uiso 1 calc . . GR
 H28C H 0.0280 0.7628 0.3158 0.040 Uiso 1 calc . . GR
 C35 C 0.0934(2) 0.72669(15) 0.02488(13) 0.0249(5) Uani 1 d . . .
 H35A H 0.1644 0.7170 0.0527 0.037 Uiso 1 calc A . GR
 H35B H 0.0822 0.7113 -0.0281 0.037 Uiso 1 calc . . GR
 H35C H 0.0458 0.6877 0.0411 0.037 Uiso 1 calc . . GR
 C5 C 0.4729(2) 1.08099(17) 0.41698(14) 0.0284(5) Uani 1 d A . .
 H5A H 0.4104 1.0974 0.3806 0.043 Uiso 1 calc . . GR
 H5B H 0.4928 1.1266 0.4601 0.043 Uiso 1 calc . . GR
 H5C H 0.4598 1.0211 0.4326 0.043 Uiso 1 calc . . GR
 C33 C 0.1750(3) 0.99560(19) 0.35731(16) 0.0393(7) Uani 1 d . . .
 H33A H 0.1186 0.9690 0.3729 0.059 Uiso 1 calc A . GR
 H33B H 0.1838 1.0615 0.3710 0.059 Uiso 1 calc . . GR
 H33C H 0.2388 0.9685 0.3818 0.059 Uiso 1 calc . . GR
 C31 C 0.2365(2) 1.01383(17) 0.24840(15) 0.0304(5) Uani 1 d . . .
 H31A H 0.2994 0.9852 0.2723 0.046 Uiso 1 calc A . GR
 H31B H 0.2479 1.0798 0.2615 0.046 Uiso 1 calc . . GR
 H31C H 0.2184 1.0006 0.1946 0.046 Uiso 1 calc . . GR
 C39 C 0.2497(2) 0.6389(2) 0.53229(14) 0.0362(7) Uani 1 d A . .
 H39A H 0.3201 0.6237 0.5371 0.054 Uiso 1 calc . . GR
 H39B H 0.2383 0.6402 0.5807 0.054 Uiso 1 calc . . GR
 H39C H 0.2394 0.6988 0.5138 0.054 Uiso 1 calc . . GR
 C24 C 0.26594(19) 0.40887(15) 0.13361(13) 0.0222(5) Uani 1 d . . .
 H24A H 0.3394 0.3990 0.1497 0.033 Uiso 1 calc A . GR
 H24B H 0.2254 0.3502 0.1166 0.033 Uiso 1 calc . . GR
 H24C H 0.2474 0.4385 0.1751 0.033 Uiso 1 calc . . GR
 C17 C 0.4717(2) 0.63109(16) 0.02181(13) 0.0235(5) Uani 1 d A . .
 H17A H 0.5259 0.5973 0.0523 0.035 Uiso 1 calc . . GR
 H17B H 0.4893 0.6461 -0.0223 0.035 Uiso 1 calc . . GR
 H17C H 0.4061 0.5936 0.0068 0.035 Uiso 1 calc . . GR
 C69 C 0.0244(2) 0.1316(2) 0.50031(19) 0.0448(7) Uani 1 d . . .
 H69A H -0.0357 0.1503 0.5149 0.054 Uiso 1 calc . . R
 H69B H 0.0069 0.1323 0.4460 0.054 Uiso 1 calc . . R
 C7 C 0.3083(2) 1.14291(18) 0.11141(16) 0.0332(6) Uani 1 d A . .
 H7A H 0.2571 1.0907 0.1020 0.050 Uiso 1 calc . . GR
 H7B H 0.2955 1.1756 0.0671 0.050 Uiso 1 calc . . GR
 H7C H 0.3032 1.1839 0.1529 0.050 Uiso 1 calc . . GR
 C23 C 0.2774(2) 0.42820(17) 0.00686(14) 0.0274(5) Uani 1 d . . .
 H23A H 0.2604 0.4675 -0.0335 0.041 Uiso 1 calc A . GR
 H23B H 0.2416 0.3676 -0.0108 0.041 Uiso 1 calc . . GR
 H23C H 0.3519 0.4232 0.0238 0.041 Uiso 1 calc . . GR
 C21 C 0.5815(2) 0.50612(18) 0.29390(13) 0.0264(5) Uani 1 d . . .
 H21A H 0.5541 0.5603 0.3115 0.040 Uiso 1 calc A . GR
 H21B H 0.6498 0.4988 0.3280 0.040 Uiso 1 calc . . GR
 H21C H 0.5351 0.4523 0.2917 0.040 Uiso 1 calc . . GR
 C40 C 0.0641(2) 0.59301(19) 0.46572(15) 0.0313(6) Uani 1 d A . .
 H40A H 0.0580 0.6543 0.4495 0.047 Uiso 1 calc . . GR
 H40B H 0.0468 0.5918 0.5120 0.047 Uiso 1 calc . . GR
 H40C H 0.0166 0.5494 0.4276 0.047 Uiso 1 calc . . GR
 C82 C 0.1158(3) 0.2004(2) 0.53770(19) 0.0477(8) Uani 1 d . . .
 H82A H 0.1743 0.1848 0.5208 0.072 Uiso 1 calc . . GR
 H82B H 0.1347 0.1992 0.5915 0.072 Uiso 1 calc . . GR
 H82C H 0.0974 0.2614 0.5249 0.072 Uiso 1 calc . . GR
 C15 C 0.3749(2) 0.76916(19) 0.02298(14) 0.0298(6) Uani 1 d A . .
 H15A H 0.3109 0.7293 0.0080 0.045 Uiso 1 calc . . GR
 H15B H 0.3895 0.7883 -0.0212 0.045 Uiso 1 calc . . GR
 H15C H 0.3675 0.8229 0.0540 0.045 Uiso 1 calc . . GR
 C11 C 0.7375(2) 0.98801(18) 0.15097(14) 0.0282(5) Uani 1 d A . .
 H11A H 0.6969 0.9334 0.1220 0.042 Uiso 1 calc . . GR
 H11B H 0.8108 0.9813 0.1589 0.042 Uiso 1 calc . . GR
 H11C H 0.7174 1.0413 0.1241 0.042 Uiso 1 calc . . GR
 C13 C 0.74314(19) 0.91748(16) 0.26781(13) 0.0241(5) Uani 1 d A . .
 H13A H 0.7295 0.9274 0.3153 0.036 Uiso 1 calc . . GR
 H13B H 0.8160 0.9075 0.2766 0.036 Uiso 1 calc . . GR
 H13C H 0.7003 0.8639 0.2387 0.036 Uiso 1 calc . . GR
 C43 C 0.41869(18) 0.48276(17) 0.40273(13) 0.0242(5) Uani 1 d A . .
 H43A H 0.4010 0.5173 0.3594 0.036 Uiso 1 calc . . GR
 H43B H 0.4921 0.4729 0.4170 0.036 Uiso 1 calc . . GR
 H43C H 0.4036 0.5170 0.4439 0.036 Uiso 1 calc . . GR
 C49 C 0.0357(2) 0.28650(16) 0.34075(15) 0.0296(5) Uani 1 d A . .
 H49A H 0.1100 0.2806 0.3578 0.044 Uiso 1 calc . . GR
 H49B H -0.0004 0.2277 0.3170 0.044 Uiso 1 calc . . GR
 H49C H 0.0126 0.3057 0.3831 0.044 Uiso 1 calc . . GR
 C45 C 0.3829(2) 0.33497(19) 0.45013(15) 0.0327(6) Uani 1 d A . .
 H45A H 0.3750 0.3704 0.4935 0.049 Uiso 1 calc . . GR
 H45B H 0.4544 0.3195 0.4607 0.049 Uiso 1 calc . . GR
 H45C H 0.3369 0.2789 0.4387 0.049 Uiso 1 calc . . GR
 C12 C 0.7815(2) 1.08533(18) 0.27105(16) 0.0317(6) Uani 1 d A . .
 H12A H 0.7602 1.1391 0.2452 0.048 Uiso 1 calc . . GR
 H12B H 0.8547 1.0791 0.2774 0.048 Uiso 1 calc . . GR
 H12C H 0.7707 1.0921 0.3197 0.048 Uiso 1 calc . . GR
 C36 C 0.1510(2) 0.89006(17) 0.01949(16) 0.0326(6) Uani 1 d . . .
 H36A H 0.1343 0.9531 0.0267 0.049 Uiso 1 calc A . GR
 H36B H 0.1476 0.8752 -0.0323 0.049 Uiso 1 calc . . GR
 H36C H 0.2207 0.8831 0.0517 0.049 Uiso 1 calc . . GR
 C100 C 0.0439(2) 0.0353(2) 0.51965(15) 0.0340(6) Uani 1 d . . .
 H10A H 0.1063 0.0181 0.5075 0.041 Uiso 1 calc . . R
 H10B H 0.0582 0.0344 0.5737 0.041 Uiso 1 calc . . R
 C3 C 0.5749(2) 1.16880(15) 0.35340(14) 0.0258(5) Uani 1 d A . .
 H3A H 0.6310 1.1667 0.3314 0.039 Uiso 1 calc . . GR
 H3B H 0.5924 1.2173 0.3943 0.039 Uiso 1 calc . . GR
 H3C H 0.5114 1.1809 0.3158 0.039 Uiso 1 calc . . GR
 C9 C 0.4955(2) 1.19059(16) 0.14636(14) 0.0304(6) Uani 1 d A . .
 H9A H 0.4902 1.2307 0.1883 0.046 Uiso 1 calc . . GR
 H9B H 0.4831 1.2243 0.1026 0.046 Uiso 1 calc . . GR
 H9C H 0.5646 1.1690 0.1584 0.046 Uiso 1 calc . . GR
 C41 C 0.1871(2) 0.47512(17) 0.50851(14) 0.0272(5) Uani 1 d A . .
 H41A H 0.1400 0.4286 0.4730 0.041 Uiso 1 calc . . GR
 H41B H 0.1717 0.4775 0.5556 0.041 Uiso 1 calc . . GR
 H41C H 0.2583 0.4598 0.5165 0.041 Uiso 1 calc . . GR
 C8 C 0.4241(2) 1.04344(16) 0.06742(13) 0.0276(5) Uani 1 d A . .
 H8A H 0.4938 1.0230 0.0800 0.041 Uiso 1 calc . . GR
 H8B H 0.4100 1.0740 0.0220 0.041 Uiso 1 calc . . GR
 H8C H 0.3741 0.9908 0.0597 0.041 Uiso 1 calc . . GR
 C44 C 0.3715(2) 0.33833(17) 0.31722(14) 0.0280(5) Uani 1 d A . .
 H44A H 0.3289 0.2804 0.3058 0.042 Uiso 1 calc . . GR
 H44B H 0.4442 0.3265 0.3282 0.042 Uiso 1 calc . . GR
 H44C H 0.3518 0.3740 0.2746 0.042 Uiso 1 calc . . GR
 C20 C 0.6254(2) 0.43109(18) 0.18656(16) 0.0315(6) Uani 1 d . . .
 H20A H 0.5746 0.3797 0.1815 0.047 Uiso 1 calc A . GR
 H20B H 0.6919 0.4182 0.2203 0.047 Uiso 1 calc . . GR
 H20C H 0.6328 0.4402 0.1380 0.047 Uiso 1 calc . . GR
 C37 C -0.0356(2) 0.8434(2) -0.00399(15) 0.0366(6) Uani 1 d . . .
 H37A H -0.0839 0.8008 0.0083 0.055 Uiso 1 calc A . GR
 H37B H -0.0451 0.8344 -0.0572 0.055 Uiso 1 calc . . GR
 H37C H -0.0485 0.9059 0.0094 0.055 Uiso 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
 I2 Cr2 3.0589(3) . ?
 I2 C1 2.108(2) . ?
 I1 Cr1 3.0433(3) . ?
 I1 C1 2.165(2) . ?
 Cr1 Si2 2.8555(6) . ?
 Cr1 O9 1.9490(14) . ?
 Cr1 O5 2.0580(14) . ?
 Cr1 O6 2.2326(14) . ?
 Cr1 O1 1.8691(14) . ?
 Cr1 C1 2.046(2) . ?
 Cr2 Si3 2.8137(6) . ?
 Cr2 O9 2.1034(14) . ?
 Cr2 O13 1.9356(14) . ?
 Cr2 O5 2.0463(14) . ?
 Cr2 O10 2.1376(14) . ?
 Si2 O5 1.6174(14) . ?
 Si2 O6 1.6643(15) . ?
 Si2 O7 1.6074(15) . ?
 Si2 O8 1.6150(15) . ?
 Si1 O1 1.6005(15) . ?
 Si1 O3 1.6332(15) . ?
 Si1 O2 1.6244(16) . ?
 Si1 O4 1.6210(17) . ?
 Si4 O13 1.5820(15) . ?
 Si4 O15 1.6326(15) . ?
 Si4 O16 1.6409(16) . ?
 Si4 O14 1.6432(16) . ?
 Si3 O9 1.6155(15) . ?
 Si3 O10 1.6711(15) . ?
 Si3 O11 1.6043(16) . ?
 Si3 O12 1.6110(16) . ?
 O6 C14 1.474(2) . ?
 O10 C26 1.484(2) . ?
 O3 C6 1.438(2) . ?
 O7 C18 1.453(2) . ?
 O8 C22 1.450(2) . ?
 O2 C2 1.444(2) . ?
 O15 C42 1.437(3) . ?
 O16 C46 1.438(3) . ?
 O14 C38 1.447(3) . ?
 O11 C30 1.452(2) . ?
 O12 C34 1.446(3) . ?
 O4 C10 1.435(3) . ?
 C4 C2 1.519(3) . ?
 C30 C32 1.515(4) . ?
 C30 C33 1.513(4) . ?
 C30 C31 1.508(3) . ?
 C48 C46 1.517(3) . ?
 C14 C16 1.514(3) . ?
 C14 C17 1.519(3) . ?
 C14 C15 1.507(3) . ?
 C6 C7 1.522(3) . ?
 C6 C9 1.523(3) . ?
 C6 C8 1.522(3) . ?
 C26 C29 1.525(3) . ?
 C26 C27 1.515(3) . ?
 C26 C28 1.516(3) . ?
 C47 C46 1.528(4) . ?
 C34 C35 1.524(3) . ?
 C34 C36 1.520(3) . ?
 C34 C37 1.522(3) . ?
 C22 C25 1.516(3) . ?
 C22 C24 1.517(3) . ?
 C22 C23 1.520(3) . ?
 C42 C43 1.522(3) . ?
 C42 C45 1.529(3) . ?
 C42 C44 1.519(3) . ?
 C18 C19 1.519(3) . ?
 C18 C21 1.512(3) . ?
 C18 C20 1.522(3) . ?
 C46 C49 1.529(3) . ?
 C38 C39 1.521(3) . ?
 C38 C40 1.520(3) . ?
 C38 C41 1.523(3) . ?
 C2 C5 1.516(3) . ?
 C2 C3 1.525(3) . ?
 C10 C11 1.525(3) . ?
 C10 C13 1.520(3) . ?
 C10 C12 1.528(3) . ?
 C69 C82 1.521(5) . ?
 C69 C100 1.515(4) . ?
 C100 C100 1.513(6) 2_556 ?

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
 C1 I2 Cr2 83.77(6) . . ?
 C1 I1 Cr1 42.20(6) . . ?
 Si2 Cr1 I1 100.597(14) . . ?
 O9 Cr1 I1 139.27(4) . . ?
 O9 Cr1 Si2 92.06(4) . . ?
 O9 Cr1 O5 83.11(6) . . ?
 O9 Cr1 O6 103.84(6) . . ?
 O9 Cr1 C1 96.61(7) . . ?
 O5 Cr1 I1 86.41(4) . . ?
 O5 Cr1 Si2 33.74(4) . . ?
 O5 Cr1 O6 69.24(5) . . ?
 O6 Cr1 I1 108.90(4) . . ?
 O6 Cr1 Si2 35.59(4) . . ?
 O1 Cr1 I1 90.64(5) . . ?
 O1 Cr1 Si2 129.76(5) . . ?
 O1 Cr1 O9 110.52(6) . . ?
 O1 Cr1 O5 161.29(6) . . ?
 O1 Cr1 O6 94.42(6) . . ?
 O1 Cr1 C1 95.99(7) . . ?
 C1 Cr1 I1 45.28(6) . . ?
 C1 Cr1 Si2 126.27(6) . . ?
 C1 Cr1 O5 95.02(7) . . ?
 C1 Cr1 O6 152.09(7) . . ?
 Si3 Cr2 I2 89.569(15) . . ?
 O9 Cr2 I2 86.20(4) . . ?
 O9 Cr2 Si3 34.70(4) . . ?
 O9 Cr2 O10 70.17(5) . . ?
 O13 Cr2 I2 93.77(4) . . ?
 O13 Cr2 Si3 140.30(5) . . ?
 O13 Cr2 O9 174.98(6) . . ?
 O13 Cr2 O5 105.29(6) . . ?
 O13 Cr2 O10 104.98(6) . . ?
 O5 Cr2 I2 83.44(4) . . ?
 O5 Cr2 Si3 114.39(4) . . ?
 O5 Cr2 O9 79.70(5) . . ?
 O5 Cr2 O10 148.60(6) . . ?
 O10 Cr2 I2 102.72(4) . . ?
 O10 Cr2 Si3 36.31(4) . . ?
 O5 Si2 Cr1 44.97(5) . . ?
 O5 Si2 O6 96.15(7) . . ?
 O6 Si2 Cr1 51.33(5) . . ?
 O7 Si2 Cr1 133.45(6) . . ?
 O7 Si2 O5 118.19(8) . . ?
 O7 Si2 O6 113.00(8) . . ?
 O7 Si2 O8 109.07(8) . . ?
 O8 Si2 Cr1 117.40(6) . . ?
 O8 Si2 O5 112.45(8) . . ?
 O8 Si2 O6 106.98(8) . . ?
 O1 Si1 O3 111.64(8) . . ?
 O1 Si1 O2 105.83(8) . . ?
 O1 Si1 O4 113.41(9) . . ?
 O2 Si1 O3 108.03(8) . . ?
 O4 Si1 O3 104.09(8) . . ?
 O4 Si1 O2 113.85(9) . . ?
 O13 Si4 O15 114.89(8) . . ?
 O13 Si4 O16 113.66(8) . . ?
 O13 Si4 O14 107.87(8) . . ?
 O15 Si4 O16 103.13(8) . . ?
 O15 Si4 O14 111.11(8) . . ?
 O16 Si4 O14 105.82(8) . . ?
 O9 Si3 Cr2 47.83(5) . . ?
 O9 Si3 O10 95.75(7) . . ?
 O10 Si3 Cr2 49.23(5) . . ?
 O11 Si3 Cr2 113.58(6) . . ?
 O11 Si3 O9 117.36(8) . . ?
 O11 Si3 O10 105.20(8) . . ?
 O11 Si3 O12 107.95(8) . . ?
 O12 Si3 Cr2 137.92(6) . . ?
 O12 Si3 O9 116.27(8) . . ?
 O12 Si3 O10 113.37(8) . . ?
 Cr1 O9 Cr2 96.59(6) . . ?
 Si3 O9 Cr1 156.17(9) . . ?
 Si3 O9 Cr2 97.47(7) . . ?
 Si4 O13 Cr2 146.54(9) . . ?
 Cr2 O5 Cr1 95.05(6) . . ?
 Si2 O5 Cr1 101.28(7) . . ?
 Si2 O5 Cr2 120.48(8) . . ?
 Si2 O6 Cr1 93.08(6) . . ?
 C14 O6 Cr1 135.33(12) . . ?
 C14 O6 Si2 130.32(12) . . ?
 Si3 O10 Cr2 94.46(7) . . ?
 C26 O10 Cr2 132.71(12) . . ?
 C26 O10 Si3 129.09(12) . . ?
 Si1 O1 Cr1 150.62(9) . . ?
 C6 O3 Si1 131.88(14) . . ?
 C18 O7 Si2 135.85(13) . . ?
 C22 O8 Si2 135.62(13) . . ?
 C2 O2 Si1 137.96(14) . . ?
 C42 O15 Si4 132.91(14) . . ?
 C46 O16 Si4 130.89(15) . . ?
 C38 O14 Si4 131.46(14) . . ?
 C30 O11 Si3 133.57(15) . . ?
 C34 O12 Si3 134.65(14) . . ?
 C10 O4 Si1 143.49(15) . . ?
 I2 C1 I1 112.85(9) . . ?
 Cr1 C1 I2 118.62(9) . . ?
 Cr1 C1 I1 92.52(9) . . ?
 O11 C30 C32 108.14(19) . . ?
 O11 C30 C33 105.4(2) . . ?
 O11 C30 C31 108.94(18) . . ?
 C33 C30 C32 111.6(2) . . ?
 C31 C30 C32 111.4(2) . . ?
 C31 C30 C33 111.1(2) . . ?
 O6 C14 C16 106.70(17) . . ?
 O6 C14 C17 110.24(17) . . ?
 O6 C14 C15 106.94(17) . . ?
 C16 C14 C17 110.87(19) . . ?
 C15 C14 C16 110.9(2) . . ?
 C15 C14 C17 111.1(2) . . ?
 O3 C6 C7 105.93(19) . . ?
 O3 C6 C9 108.97(18) . . ?
 O3 C6 C8 110.83(17) . . ?
 C7 C6 C9 109.6(2) . . ?
 C7 C6 C8 110.2(2) . . ?
 C8 C6 C9 111.2(2) . . ?
 O10 C26 C29 109.95(17) . . ?
 O10 C26 C27 105.33(16) . . ?
 O10 C26 C28 107.15(17) . . ?
 C27 C26 C29 110.62(19) . . ?
 C27 C26 C28 111.98(19) . . ?
 C28 C26 C29 111.55(19) . . ?
 O12 C34 C35 110.67(18) . . ?
 O12 C34 C36 106.78(19) . . ?
 O12 C34 C37 106.2(2) . . ?
 C36 C34 C35 111.7(2) . . ?
 C36 C34 C37 110.6(2) . . ?
 C37 C34 C35 110.7(2) . . ?
 O8 C22 C25 105.45(16) . . ?
 O8 C22 C24 110.68(17) . . ?
 O8 C22 C23 107.65(18) . . ?
 C25 C22 C24 110.55(19) . . ?
 C25 C22 C23 111.22(19) . . ?
 C24 C22 C23 111.10(19) . . ?
 O15 C42 C43 110.82(17) . . ?
 O15 C42 C45 106.61(19) . . ?
 O15 C42 C44 107.56(18) . . ?
 C43 C42 C45 110.7(2) . . ?
 C44 C42 C43 111.2(2) . . ?
 C44 C42 C45 109.8(2) . . ?
 O7 C18 C19 110.45(17) . . ?
 O7 C18 C21 109.08(17) . . ?
 O7 C18 C20 105.05(17) . . ?
 C19 C18 C20 110.1(2) . . ?
 C21 C18 C19 111.27(19) . . ?
 C21 C18 C20 110.7(2) . . ?
 O16 C46 C48 105.47(19) . . ?
 O16 C46 C47 110.79(19) . . ?
 O16 C46 C49 109.35(19) . . ?
 C48 C46 C47 110.8(2) . . ?
 C48 C46 C49 109.7(2) . . ?
 C47 C46 C49 110.6(2) . . ?
 O14 C38 C39 106.20(18) . . ?
 O14 C38 C40 108.31(19) . . ?
 O14 C38 C41 111.96(18) . . ?
 C39 C38 C41 109.3(2) . . ?
 C40 C38 C39 110.4(2) . . ?
 C40 C38 C41 110.5(2) . . ?
 O2 C2 C4 107.02(18) . . ?
 O2 C2 C5 106.79(18) . . ?
 O2 C2 C3 111.33(18) . . ?
 C4 C2 C3 111.5(2) . . ?
 C5 C2 C4 110.5(2) . . ?
 C5 C2 C3 109.6(2) . . ?
 O4 C10 C11 106.77(19) . . ?
 O4 C10 C13 110.85(18) . . ?
 O4 C10 C12 107.97(19) . . ?
 C11 C10 C12 109.5(2) . . ?
 C13 C10 C11 111.3(2) . . ?
 C13 C10 C12 110.3(2) . . ?
 C100 C69 C82 113.4(2) . . ?
 C100 C100 C69 114.6(3) 2_556 . ?

_olex2_submission_special_instructions 'No special instructions were received'
