data_6a
_audit_creation_date              2017-11-07
_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.
;
_chemical_name_common             ?
_chemical_name_systematic
;
 ? 
;
_chemical_formula_moiety          'C48 H108 Cr2 I O16 Si4, C1.5 H3.5'
_chemical_formula_sum             'C49.50 H111.50 Cr2 I O16 Si4'
_chemical_formula_weight          1306.15
_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                    13.3190(8)
_cell_length_b                    13.6739(8)
_cell_length_c                    21.8226(13)
_cell_angle_alpha                 80.7633(9)
_cell_angle_beta                  80.5611(9)
_cell_angle_gamma                 62.7355(9)
_cell_volume                      3468.4(4)
_cell_formula_units_Z             2
_cell_measurement_reflns_used     9890
_cell_measurement_temperature     100.1
_cell_measurement_theta_max       27.12
_cell_measurement_theta_min       2.19
_exptl_absorpt_coefficient_mu     0.882
_exptl_absorpt_correction_T_max   0.7455
_exptl_absorpt_correction_T_min   0.6683
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1253 before and 0.0462 after correction. The Ratio of minimum to maximum transmission is 0.8964. The λ/2 correction factor is Not present.'
_exptl_crystal_colour             colourless
_exptl_crystal_colour_primary     colourless
_exptl_crystal_density_diffrn     1.251
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_description        'Hexagon'
_exptl_crystal_F_000              1387
_exptl_crystal_size_max           0.3
_exptl_crystal_size_mid           0.3
_exptl_crystal_size_min           0.2
_exptl_special_details
;
 ? 
;
_diffrn_reflns_av_R_equivalents   0.0434
_diffrn_reflns_av_unetI/netI      0.0435
_diffrn_reflns_limit_h_max        17
_diffrn_reflns_limit_h_min        -17
_diffrn_reflns_limit_k_max        17
_diffrn_reflns_limit_k_min        -17
_diffrn_reflns_limit_l_max        28
_diffrn_reflns_limit_l_min        -28
_diffrn_reflns_number             49689
_diffrn_reflns_theta_full         27.19
_diffrn_reflns_theta_max          27.19
_diffrn_reflns_theta_min          0.95
_diffrn_ambient_temperature       100.1
_diffrn_detector_area_resol_mean  ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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_special_details           ?
_diffrn_standards_number          0
_reflns_number_gt                 13033
_reflns_number_total              15420
_reflns_threshold_expression      >2sigma(I)
_computing_cell_refinement        'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection        ?
_computing_data_reduction         'SAINT v8.37A (Bruker, 2015)'
_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          2.017
_refine_diff_density_min          -0.737
_refine_diff_density_rms          0.228
_refine_ls_extinction_coef        ?
_refine_ls_extinction_method      none
_refine_ls_goodness_of_fit_ref    1.132
_refine_ls_hydrogen_treatment     constr
_refine_ls_matrix_type            full
_refine_ls_number_parameters      714
_refine_ls_number_reflns          15420
_refine_ls_number_restraints      18
_refine_ls_R_factor_all           0.0453
_refine_ls_R_factor_gt            0.0339
_refine_ls_restrained_S_all       1.132
_refine_ls_shift/su_max           0.004
_refine_ls_shift/su_mean          0.000
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0597P)²+1.8307P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme       calc
_refine_ls_wR_factor_gt           0.0964
_refine_ls_wR_factor_ref          0.1144
_refine_special_details
'One hexane in lattice disordered over several positions'
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C40A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(C40) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(C39A) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.001
3. Others
 Fixed Sof: C39(0.5) H39A(0.5) H39B(0.5) H39C(0.5) C39A(0.5) H39D(0.5)
 H39E(0.5) H39F(0.5) C40(0.5) H40A(0.5) H40B(0.5) H40C(0.5) C40A(0.5) H40D(0.5)
 H40E(0.5) H40F(0.5) C50(0.5) H50B(0.25) H50A(0.25) H50D(0.25) H50C(0.25)
 C49(0.25) H49A(0.25) H49B(0.25) H49C(0.25) C0AA(0.5) H0AB(0.5) H0AA(0.5)
 C49A(0.25) H49D(0.25) H49E(0.25) H49F(0.25)
4.a Secondary CH2 refined with riding coordinates:
 C50(H50A,H50B), C50(H50C,H50D), C0AA(H0AA,H0AB)
4.b Idealised Me refined as rotating group:
 C43(H43A,H43B,H43C), C2(H2A,H2B,H2C), C32(H32A,H32B,H32C), C6(H6A,H6B,H6C),
 C38(H38A,H38B,H38C), C8(H8A,H8B,H8C), C42(H42A,H42B,H42C), C16(H16A,H16B,H16C),
  C28(H28A,H28B,H28C), C26(H26A,H26B,H26C), C11(H11A,H11B,H11C), C35(H35A,H35B,
 H35C), C7(H7A,H7B,H7C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C22(H22A,
 H22B,H22C), C30(H30A,H30B,H30C), C20(H20A,H20B,H20C), C23(H23A,H23B,H23C),
 C44(H44A,H44B,H44C), C27(H27A,H27B,H27C), C19(H19A,H19B,H19C), C34(H34A,H34B,
 H34C), C36(H36A,H36B,H36C), C24(H24A,H24B,H24C), C12(H12A,H12B,H12C), C39(H39A,
 H39B,H39C), C31(H31A,H31B,H31C), C4(H4A,H4B,H4C), C10(H10A,H10B,H10C), C3(H3A,
 H3B,H3C), C48(H48A,H48B,H48C), C47(H47A,H47B,H47C), C18(H18A,H18B,H18C),
 C46(H46A,H46B,H46C), C39A(H39D,H39E,H39F), C40(H40A,H40B,H40C), C40A(H40D,H40E,
 H40F), C49(H49A,H49B,H49C), C49A(H49D,H49E,H49F)
;
_atom_sites_solution_hydrogens    geom
_atom_sites_solution_primary      iterative
_atom_sites_solution_secondary    difmap
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
  _atom_site_refinement_flags_adp
 I1 I 0.013441(14) 0.132629(14) 0.847436(8) 0.01451(6) Uani 1 d . . . .
 Cr1 Cr 0.01566(3) 0.13627(3) 0.712017(19) 0.00936(9) Uani 1 d . . . .
 Cr2 Cr 0.21152(3) 0.03716(3) 0.773289(19) 0.00924(9) Uani 1 d . . . .
 Si2 Si 0.07916(6) -0.08906(6) 0.70846(3) 0.00983(14) Uani 1 d . . . .
 Si3 Si 0.26600(6) 0.13784(6) 0.65794(3) 0.01077(15) Uani 1 d . . . .
 Si1 Si -0.21331(6) 0.38639(6) 0.69970(3) 0.01130(15) Uani 1 d . . . .
 Si4 Si 0.34318(6) -0.04349(6) 0.87024(3) 0.01209(15) Uani 1 d . . . .
 O5 O 0.14239(14) -0.02439(15) 0.72781(8) 0.0105(4) Uani 1 d . . . .
 O15 O 0.47922(16) -0.08899(17) 0.85611(9) 0.0180(4) Uani 1 d . . . .
 O14 O 0.28978(15) 0.08469(15) 0.83221(8) 0.0130(4) Uani 1 d A . . .
 O9 O 0.15410(14) 0.16901(15) 0.70763(8) 0.0104(4) Uani 1 d . . . .
 O6 O -0.04940(14) 0.01848(15) 0.71183(9) 0.0123(4) Uani 1 d . . . .
 O10 O 0.33786(15) 0.01131(15) 0.69409(8) 0.0121(4) Uani 1 d . . . .
 O3 O -0.30849(15) 0.41709(15) 0.65140(8) 0.0134(4) Uani 1 d . . . .
 O13 O 0.28535(15) -0.08833(15) 0.83025(8) 0.0128(4) Uani 1 d . . . .
 O8 O 0.08831(16) -0.20138(15) 0.74828(9) 0.0152(4) Uani 1 d . . . .
 O1 O -0.10114(15) 0.27764(15) 0.68628(9) 0.0147(4) Uani 1 d . . . .
 O4 O -0.19377(16) 0.49798(15) 0.69116(9) 0.0152(4) Uani 1 d . . . .
 O7 O 0.11280(17) -0.11567(16) 0.63656(9) 0.0168(4) Uani 1 d . . . .
 O12 O 0.33666(17) 0.20481(17) 0.66264(9) 0.0190(4) Uani 1 d . . . .
 O16 O 0.31512(16) -0.04947(17) 0.94466(9) 0.0166(4) Uani 1 d . . . .
 O2 O -0.27247(16) 0.36725(16) 0.76922(9) 0.0150(4) Uani 1 d . . . .
 O11 O 0.25306(16) 0.13855(19) 0.58667(9) 0.0230(5) Uani 1 d . . . .
 C43 C 0.5819(3) -0.1277(3) 0.94606(15) 0.0307(8) Uani 1 d . . . .
 H43A H 0.5915 -0.0602 0.9331 0.046 Uiso 1 calc . . GR .
 H43B H 0.6473 -0.1830 0.9672 0.046 Uiso 1 calc . . GR .
 H43C H 0.5124 -0.1107 0.9747 0.046 Uiso 1 calc . . GR .
 C29 C 0.1794(2) 0.1659(2) 0.53815(12) 0.0160(6) Uani 1 d . . . .
 C2 C -0.3543(3) 0.4253(3) 0.86979(14) 0.0287(7) Uani 1 d . . . .
 H2A H -0.3130 0.3481 0.8865 0.043 Uiso 1 calc . . GR .
 H2B H -0.4256 0.4611 0.8962 0.043 Uiso 1 calc . . GR .
 H2C H -0.3076 0.4639 0.8692 0.043 Uiso 1 calc . . GR .
 C32 C 0.0836(3) 0.1353(3) 0.56199(14) 0.0219(6) Uani 1 d . . . .
 H32A H 0.1145 0.0592 0.5817 0.033 Uiso 1 calc . . GR .
 H32B H 0.0425 0.1415 0.5271 0.033 Uiso 1 calc . . GR .
 H32C H 0.0315 0.1855 0.5927 0.033 Uiso 1 calc . . GR .
 C13 C -0.1619(2) 0.0340(2) 0.70035(13) 0.0142(5) Uani 1 d . . . .
 C25 C 0.4487(2) -0.0802(2) 0.67522(13) 0.0143(5) Uani 1 d . . . .
 C6 C -0.3638(3) 0.5936(2) 0.58938(14) 0.0214(6) Uani 1 d . . . .
 H6A H -0.4398 0.6199 0.6122 0.032 Uiso 1 calc . . GR .
 H6B H -0.3694 0.6289 0.5465 0.032 Uiso 1 calc . . GR .
 H6C H -0.3158 0.6124 0.6100 0.032 Uiso 1 calc . . GR .
 C38 C 0.2139(3) 0.2835(2) 0.80707(14) 0.0213(6) Uani 1 d A . . .
 H38A H 0.2316 0.2737 0.7624 0.032 Uiso 1 calc . . GR .
 H38B H 0.2178 0.3505 0.8144 0.032 Uiso 1 calc . . GR .
 H38C H 0.1373 0.2905 0.8209 0.032 Uiso 1 calc . . GR .
 C41 C 0.5732(2) -0.1728(3) 0.88907(14) 0.0224(7) Uani 1 d . . . .
 C8 C -0.1929(2) 0.4250(3) 0.55339(13) 0.0187(6) Uani 1 d . . . .
 H8A H -0.1444 0.4438 0.5736 0.028 Uiso 1 calc . . GR .
 H8B H -0.1975 0.4587 0.5101 0.028 Uiso 1 calc . . GR .
 H8C H -0.1605 0.3445 0.5538 0.028 Uiso 1 calc . . GR .
 C9 C -0.1122(2) 0.5229(2) 0.71243(14) 0.0173(6) Uani 1 d . . . .
 C5 C -0.3117(2) 0.4686(2) 0.58854(12) 0.0149(6) Uani 1 d . . . .
 C42 C 0.5546(3) -0.2761(3) 0.90757(18) 0.0395(9) Uani 1 d . . . .
 H42A H 0.4870 -0.2592 0.9378 0.059 Uiso 1 calc . . GR .
 H42B H 0.6210 -0.3350 0.9264 0.059 Uiso 1 calc . . GR .
 H42C H 0.5437 -0.3006 0.8704 0.059 Uiso 1 calc . . GR .
 C16 C -0.1632(2) -0.0772(2) 0.70404(15) 0.0220(6) Uani 1 d . . . .
 H16A H -0.1070 -0.1208 0.6719 0.033 Uiso 1 calc . . GR .
 H16B H -0.2389 -0.0659 0.6973 0.033 Uiso 1 calc . . GR .
 H16C H -0.1445 -0.1168 0.7453 0.033 Uiso 1 calc . . GR .
 C28 C 0.4565(2) -0.0894(2) 0.60608(13) 0.0202(6) Uani 1 d . . . .
 H28A H 0.3899 -0.0957 0.5973 0.030 Uiso 1 calc . . GR .
 H28B H 0.5255 -0.1552 0.5942 0.030 Uiso 1 calc . . GR .
 H28C H 0.4590 -0.0234 0.5821 0.030 Uiso 1 calc . . GR .
 C1 C -0.3801(2) 0.4295(2) 0.80345(13) 0.0180(6) Uani 1 d . . . .
 C33 C 0.3873(2) 0.2701(2) 0.62410(14) 0.0193(6) Uani 1 d . . . .
 C26 C 0.4535(2) -0.1852(2) 0.71280(13) 0.0180(6) Uani 1 d . . . .
 H26A H 0.4531 -0.1801 0.7571 0.027 Uiso 1 calc . . GR .
 H26B H 0.5231 -0.2485 0.6988 0.027 Uiso 1 calc . . GR .
 H26C H 0.3873 -0.1948 0.7068 0.027 Uiso 1 calc . . GR .
 C11 C -0.1548(3) 0.6468(2) 0.69688(15) 0.0240(7) Uani 1 d . . . .
 H11A H -0.1581 0.6650 0.6517 0.036 Uiso 1 calc . . GR .
 H11B H -0.1030 0.6700 0.7103 0.036 Uiso 1 calc . . GR .
 H11C H -0.2309 0.6853 0.7185 0.036 Uiso 1 calc . . GR .
 C35 C 0.4564(3) 0.2135(3) 0.56633(15) 0.0292(7) Uani 1 d . . . .
 H35A H 0.5135 0.1391 0.5790 0.044 Uiso 1 calc . . GR .
 H35B H 0.4944 0.2566 0.5425 0.044 Uiso 1 calc . . GR .
 H35C H 0.4059 0.2086 0.5403 0.044 Uiso 1 calc . . GR .
 C7 C -0.3877(2) 0.4386(3) 0.55790(14) 0.0216(6) Uani 1 d . . . .
 H7A H -0.3574 0.3580 0.5607 0.032 Uiso 1 calc . . GR .
 H7B H -0.3897 0.4684 0.5139 0.032 Uiso 1 calc . . GR .
 H7C H -0.4647 0.4701 0.5794 0.032 Uiso 1 calc . . GR .
 C14 C -0.1846(3) 0.0956(3) 0.63605(14) 0.0245(7) Uani 1 d . . . .
 H14A H -0.1857 0.1679 0.6354 0.037 Uiso 1 calc . . GR .
 H14B H -0.2582 0.1059 0.6262 0.037 Uiso 1 calc . . GR .
 H14C H -0.1246 0.0528 0.6050 0.037 Uiso 1 calc . . GR .
 C15 C -0.2442(2) 0.1020(3) 0.75177(15) 0.0212(6) Uani 1 d . . . .
 H15A H -0.2236 0.0610 0.7926 0.032 Uiso 1 calc . . GR .
 H15B H -0.3216 0.1164 0.7466 0.032 Uiso 1 calc . . GR .
 H15C H -0.2401 0.1724 0.7492 0.032 Uiso 1 calc . . GR .
 C21 C 0.1009(2) -0.2544(2) 0.81145(13) 0.0172(6) Uani 1 d . . . .
 C37 C 0.2992(3) 0.1842(2) 0.84347(14) 0.0216(6) Uani 1 d . . . .
 C22 C 0.2247(3) -0.2993(3) 0.82276(16) 0.0268(7) Uani 1 d . . . .
 H22A H 0.2731 -0.3497 0.7914 0.040 Uiso 1 calc . . GR .
 H22B H 0.2361 -0.3393 0.8645 0.040 Uiso 1 calc . . GR .
 H22C H 0.2445 -0.2379 0.8197 0.040 Uiso 1 calc . . GR .
 C30 C 0.2546(3) 0.0997(3) 0.48464(14) 0.0276(7) Uani 1 d . . . .
 H30A H 0.3176 0.1192 0.4713 0.041 Uiso 1 calc . . GR .
 H30B H 0.2098 0.1166 0.4496 0.041 Uiso 1 calc . . GR .
 H30C H 0.2848 0.0206 0.4986 0.041 Uiso 1 calc . . GR .
 C20 C 0.0947(3) -0.2725(3) 0.61037(15) 0.0259(7) Uani 1 d . . . .
 H20A H 0.0827 -0.2970 0.6545 0.039 Uiso 1 calc . . GR .
 H20B H 0.1317 -0.3368 0.5862 0.039 Uiso 1 calc . . GR .
 H20C H 0.0213 -0.2217 0.5950 0.039 Uiso 1 calc . . GR .
 C23 C 0.0669(3) -0.3471(3) 0.81336(16) 0.0274(7) Uani 1 d . . . .
 H23A H -0.0125 -0.3156 0.8048 0.041 Uiso 1 calc . . GR .
 H23B H 0.0757 -0.3885 0.8548 0.041 Uiso 1 calc . . GR .
 H23C H 0.1156 -0.3969 0.7817 0.041 Uiso 1 calc . . GR .
 C44 C 0.6777(3) -0.1957(4) 0.84294(18) 0.0482(12) Uani 1 d . . . .
 H44A H 0.6708 -0.2247 0.8064 0.072 Uiso 1 calc . . GR .
 H44B H 0.7452 -0.2501 0.8627 0.072 Uiso 1 calc . . GR .
 H44C H 0.6848 -0.1269 0.8298 0.072 Uiso 1 calc . . GR .
 C17 C 0.1695(2) -0.2139(2) 0.60322(14) 0.0193(6) Uani 1 d . . . .
 C27 C 0.5420(2) -0.0554(3) 0.68990(15) 0.0221(6) Uani 1 d . . . .
 H27A H 0.5359 0.0141 0.6663 0.033 Uiso 1 calc . . GR .
 H27B H 0.6163 -0.1156 0.6781 0.033 Uiso 1 calc . . GR .
 H27C H 0.5339 -0.0488 0.7347 0.033 Uiso 1 calc . . GR .
 C19 C 0.2828(3) -0.2901(3) 0.62744(18) 0.0335(8) Uani 1 d . . . .
 H19A H 0.3281 -0.2496 0.6249 0.050 Uiso 1 calc . . GR .
 H19B H 0.3232 -0.3528 0.6021 0.050 Uiso 1 calc . . GR .
 H19C H 0.2704 -0.3174 0.6710 0.050 Uiso 1 calc . . GR .
 C34 C 0.4632(3) 0.2800(3) 0.66525(17) 0.0352(9) Uani 1 d . . . .
 H34A H 0.4170 0.3173 0.7019 0.053 Uiso 1 calc . . GR .
 H34B H 0.5013 0.3230 0.6416 0.053 Uiso 1 calc . . GR .
 H34C H 0.5202 0.2060 0.6788 0.053 Uiso 1 calc . . GR .
 C36 C 0.2945(3) 0.3837(3) 0.60654(16) 0.0276(7) Uani 1 d . . . .
 H36A H 0.2440 0.3769 0.5812 0.041 Uiso 1 calc . . GR .
 H36B H 0.3286 0.4300 0.5825 0.041 Uiso 1 calc . . GR .
 H36C H 0.2507 0.4178 0.6445 0.041 Uiso 1 calc . . GR .
 C45 C 0.2393(2) -0.0736(3) 0.99358(13) 0.0186(6) Uani 1 d . . . .
 C24 C 0.0224(3) -0.1719(3) 0.85679(14) 0.0272(7) Uani 1 d . . . .
 H24A H 0.0424 -0.1103 0.8527 0.041 Uiso 1 calc . . GR .
 H24B H 0.0301 -0.2080 0.8995 0.041 Uiso 1 calc . . GR .
 H24C H -0.0562 -0.1437 0.8476 0.041 Uiso 1 calc . . GR .
 C12 C 0.0037(3) 0.4621(3) 0.67722(18) 0.0303(8) Uani 1 d . . . .
 H12A H 0.0297 0.3823 0.6867 0.045 Uiso 1 calc . . GR .
 H12B H 0.0578 0.4831 0.6900 0.045 Uiso 1 calc . . GR .
 H12C H -0.0017 0.4818 0.6323 0.045 Uiso 1 calc . . GR .
 C39 C 0.4102(7) 0.1738(8) 0.8330(5) 0.031(2) Uani 0.50 d A 1 . .
 H39A H 0.4573 0.1151 0.8626 0.046 Uiso 0.50 calc A 1 GR .
 H39B H 0.4092 0.2438 0.8388 0.046 Uiso 0.50 calc A 1 GR .
 H39C H 0.4417 0.1551 0.7903 0.046 Uiso 0.50 calc A 1 GR .
 C31 C 0.1333(3) 0.2887(3) 0.51821(16) 0.0285(7) Uani 1 d . . . .
 H31A H 0.0917 0.3301 0.5543 0.043 Uiso 1 calc . . GR .
 H31B H 0.0820 0.3088 0.4860 0.043 Uiso 1 calc . . GR .
 H31C H 0.1964 0.3067 0.5015 0.043 Uiso 1 calc . . GR .
 C4 C -0.4367(3) 0.5481(2) 0.77565(14) 0.0232(6) Uani 1 d . . . .
 H4A H -0.3853 0.5821 0.7735 0.035 Uiso 1 calc . . GR .
 H4B H -0.5068 0.5890 0.8019 0.035 Uiso 1 calc . . GR .
 H4C H -0.4548 0.5503 0.7335 0.035 Uiso 1 calc . . GR .
 C10 C -0.1069(3) 0.4914(3) 0.78224(15) 0.0277(7) Uani 1 d . . . .
 H10A H -0.1820 0.5322 0.8043 0.042 Uiso 1 calc . . GR .
 H10B H -0.0518 0.5097 0.7962 0.042 Uiso 1 calc . . GR .
 H10C H -0.0836 0.4118 0.7913 0.042 Uiso 1 calc . . GR .
 C3 C -0.4540(3) 0.3721(3) 0.80313(18) 0.0317(8) Uani 1 d . . . .
 H3A H -0.4670 0.3730 0.7601 0.048 Uiso 1 calc . . GR .
 H3B H -0.5269 0.4108 0.8277 0.048 Uiso 1 calc . . GR .
 H3C H -0.4158 0.2955 0.8214 0.048 Uiso 1 calc . . GR .
 C48 C 0.3091(3) -0.1307(3) 1.04900(14) 0.0268(7) Uani 1 d . . . .
 H48A H 0.3706 -0.2023 1.0383 0.040 Uiso 1 calc . . GR .
 H48B H 0.2600 -0.1421 1.0852 0.040 Uiso 1 calc . . GR .
 H48C H 0.3414 -0.0843 1.0591 0.040 Uiso 1 calc . . GR .
 C47 C 0.1415(3) 0.0352(3) 1.01168(15) 0.0285(7) Uani 1 d . . . .
 H47A H 0.1712 0.0797 1.0266 0.043 Uiso 1 calc . . GR .
 H47B H 0.0896 0.0204 1.0449 0.043 Uiso 1 calc . . GR .
 H47C H 0.1005 0.0755 0.9752 0.043 Uiso 1 calc . . GR .
 C18 C 0.1861(3) -0.1717(3) 0.53568(16) 0.0356(8) Uani 1 d . . . .
 H18A H 0.1122 -0.1198 0.5213 0.053 Uiso 1 calc . . GR .
 H18B H 0.2225 -0.2341 0.5100 0.053 Uiso 1 calc . . GR .
 H18C H 0.2345 -0.1340 0.5319 0.053 Uiso 1 calc . . GR .
 C46 C 0.1975(3) -0.1470(3) 0.97210(15) 0.0296(7) Uani 1 d . . . .
 H46A H 0.1559 -0.1093 0.9356 0.044 Uiso 1 calc . . GR .
 H46B H 0.1471 -0.1629 1.0058 0.044 Uiso 1 calc . . GR .
 H46C H 0.2625 -0.2164 0.9610 0.044 Uiso 1 calc . . GR .
 C39A C 0.4271(8) 0.1599(8) 0.8119(4) 0.017(2) Uani 0.50 d A 2 . U
 H39D H 0.4827 0.0967 0.8357 0.026 Uiso 0.50 calc A 2 GR .
 H39E H 0.4393 0.2252 0.8123 0.026 Uiso 0.50 calc A 2 GR .
 H39F H 0.4362 0.1433 0.7688 0.026 Uiso 0.50 calc A 2 GR .
 C40 C 0.2495(9) 0.2059(10) 0.9150(5) 0.028(2) Uani 0.50 d A 1 . U
 H40A H 0.1710 0.2156 0.9215 0.042 Uiso 0.50 calc A 1 GR .
 H40B H 0.2513 0.2727 0.9244 0.042 Uiso 0.50 calc A 1 GR .
 H40C H 0.2960 0.1425 0.9426 0.042 Uiso 0.50 calc A 1 GR .
 C40A C 0.2955(8) 0.1863(10) 0.9099(6) 0.029(2) Uani 0.50 d A 2 . U
 H40D H 0.2216 0.1935 0.9304 0.043 Uiso 0.50 calc A 2 GR .
 H40E H 0.3065 0.2494 0.9174 0.043 Uiso 0.50 calc A 2 GR .
 H40F H 0.3559 0.1176 0.9268 0.043 Uiso 0.50 calc A 2 GR .
 C50 C -0.1267(10) 0.4894(11) 0.9926(6) 0.080(3) Uiso 0.50 d . . . .
 H50B H -0.1644 0.4852 1.0353 0.096 Uiso 0.25 calc B 1 R .
 H50A H -0.1699 0.5638 0.9713 0.096 Uiso 0.25 calc B 1 R .
 H50D H -0.1672 0.5461 1.0225 0.096 Uiso 0.25 calc B 2 R .
 H50C H -0.1420 0.5314 0.9510 0.096 Uiso 0.25 calc B 2 R .
 C49 C -0.1216(16) 0.4177(16) 0.9633(9) 0.054(4) Uiso 0.25 d C 1 . .
 H49A H -0.0476 0.3530 0.9663 0.081 Uiso 0.25 calc C 1 GR .
 H49B H -0.1310 0.4463 0.9194 0.081 Uiso 0.25 calc C 1 GR .
 H49C H -0.1821 0.3962 0.9808 0.081 Uiso 0.25 calc C 1 GR .
 C0AA C -0.0118(9) 0.4682(9) 0.9946(5) 0.065(3) Uiso 0.50 d . . . .
 H0AB H 0.0206 0.4036 1.0256 0.078 Uiso 0.50 calc . . R .
 H0AA H 0.0291 0.4443 0.9535 0.078 Uiso 0.50 calc . . R .
 C49A C -0.1954(13) 0.4418(13) 0.9987(7) 0.036(3) Uiso 0.25 d C 2 . .
 H49D H -0.1899 0.3980 1.0393 0.054 Uiso 0.25 calc C 2 GR .
 H49E H -0.1734 0.3934 0.9653 0.054 Uiso 0.25 calc C 2 GR .
 H49F H -0.2738 0.4988 0.9959 0.054 Uiso 0.25 calc C 2 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
 I1 Cr1 2.9431(5) . ?
 I1 Cr2 2.7212(5) . ?
 Cr1 Cr2 2.7844(6) . ?
 Cr1 Si2 2.8076(8) . ?
 Cr1 O5 2.0844(18) . ?
 Cr1 O9 2.0722(18) . ?
 Cr1 O6 2.1511(19) . ?
 Cr1 O1 1.9118(19) . ?
 Cr2 Si3 2.8217(8) . ?
 Cr2 Si4 2.7319(8) . ?
 Cr2 O5 1.9543(18) . ?
 Cr2 O14 2.1191(18) . ?
 Cr2 O9 2.0385(18) . ?
 Cr2 O10 2.1542(18) . ?
 Cr2 O13 1.9043(18) . ?
 Si2 O5 1.6087(19) . ?
 Si2 O6 1.6691(18) . ?
 Si2 O8 1.601(2) . ?
 Si2 O7 1.612(2) . ?
 Si3 O9 1.6171(19) . ?
 Si3 O10 1.6805(19) . ?
 Si3 O12 1.608(2) . ?
 Si3 O11 1.591(2) . ?
 Si1 O3 1.6440(19) . ?
 Si1 O1 1.578(2) . ?
 Si1 O4 1.639(2) . ?
 Si1 O2 1.631(2) . ?
 Si4 O15 1.616(2) . ?
 Si4 O14 1.6886(19) . ?
 Si4 O13 1.5987(19) . ?
 Si4 O16 1.603(2) . ?
 O15 C41 1.454(3) . ?
 O14 C37 1.483(3) . ?
 O6 C13 1.473(3) . ?
 O10 C25 1.479(3) . ?
 O3 C5 1.436(3) . ?
 O8 C21 1.448(3) . ?
 O4 C9 1.438(3) . ?
 O7 C17 1.452(3) . ?
 O12 C33 1.444(3) . ?
 O16 C45 1.451(3) . ?
 O2 C1 1.439(3) . ?
 O11 C29 1.449(3) . ?
 C43 C41 1.516(4) . ?
 C29 C32 1.509(4) . ?
 C29 C30 1.520(4) . ?
 C29 C31 1.515(4) . ?
 C2 C1 1.528(4) . ?
 C13 C16 1.517(4) . ?
 C13 C14 1.515(4) . ?
 C13 C15 1.524(4) . ?
 C25 C28 1.517(4) . ?
 C25 C26 1.514(4) . ?
 C25 C27 1.521(4) . ?
 C6 C5 1.524(4) . ?
 C38 C37 1.517(4) . ?
 C41 C42 1.525(5) . ?
 C41 C44 1.514(5) . ?
 C8 C5 1.527(4) . ?
 C9 C11 1.517(4) . ?
 C9 C12 1.518(4) . ?
 C9 C10 1.519(4) . ?
 C5 C7 1.527(4) . ?
 C1 C4 1.510(4) . ?
 C1 C3 1.515(4) . ?
 C33 C35 1.522(4) . ?
 C33 C34 1.519(4) . ?
 C33 C36 1.515(4) . ?
 C21 C22 1.521(4) . ?
 C21 C23 1.522(4) . ?
 C21 C24 1.511(4) . ?
 C37 C39 1.403(9) . ?
 C37 C39A 1.630(9) . ?
 C37 C40 1.610(11) . ?
 C37 C40A 1.446(13) . ?
 C20 C17 1.517(4) . ?
 C17 C19 1.512(4) . ?
 C17 C18 1.514(4) . ?
 C45 C48 1.528(4) . ?
 C45 C47 1.520(4) . ?
 C45 C46 1.513(4) . ?
 C50 C49 1.23(2) . ?
 C50 C0AA 1.429(15) . ?
 C50 C49A 1.326(18) . ?
 C0AA C0AA 1.117(19) 2_567 ?

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
 Cr2 I1 Cr1 58.731(12) . . ?
 Cr2 Cr1 I1 56.652(12) . . ?
 Cr2 Cr1 Si2 78.347(19) . . ?
 Si2 Cr1 I1 97.852(19) . . ?
 O5 Cr1 I1 82.12(5) . . ?
 O5 Cr1 Cr2 44.51(5) . . ?
 O5 Cr1 Si2 34.56(5) . . ?
 O5 Cr1 O6 69.59(7) . . ?
 O9 Cr1 I1 83.42(5) . . ?
 O9 Cr1 Cr2 46.85(5) . . ?
 O9 Cr1 Si2 112.61(5) . . ?
 O9 Cr1 O5 80.37(7) . . ?
 O9 Cr1 O6 148.97(7) . . ?
 O6 Cr1 I1 99.54(5) . . ?
 O6 Cr1 Cr2 109.57(5) . . ?
 O6 Cr1 Si2 36.39(5) . . ?
 O1 Cr1 I1 105.78(6) . . ?
 O1 Cr1 Cr2 142.04(6) . . ?
 O1 Cr1 Si2 139.61(6) . . ?
 O1 Cr1 O5 171.80(8) . . ?
 O1 Cr1 O9 102.40(8) . . ?
 O1 Cr1 O6 106.36(8) . . ?
 I1 Cr2 Cr1 64.616(13) . . ?
 I1 Cr2 Si3 124.13(2) . . ?
 I1 Cr2 Si4 94.28(2) . . ?
 Cr1 Cr2 Si3 73.597(19) . . ?
 Si4 Cr2 Cr1 158.64(2) . . ?
 Si4 Cr2 Si3 124.72(3) . . ?
 O5 Cr2 I1 90.54(5) . . ?
 O5 Cr2 Cr1 48.39(5) . . ?
 O5 Cr2 Si3 87.99(6) . . ?
 O5 Cr2 Si4 134.05(6) . . ?
 O5 Cr2 O14 171.90(7) . . ?
 O5 Cr2 O9 84.38(7) . . ?
 O5 Cr2 O10 86.72(7) . . ?
 O14 Cr2 I1 88.26(5) . . ?
 O14 Cr2 Cr1 137.14(5) . . ?
 O14 Cr2 Si3 99.31(5) . . ?
 O14 Cr2 Si4 38.17(5) . . ?
 O14 Cr2 O10 97.04(7) . . ?
 O9 Cr2 I1 89.98(5) . . ?
 O9 Cr2 Cr1 47.88(5) . . ?
 O9 Cr2 Si3 34.31(5) . . ?
 O9 Cr2 Si4 141.16(6) . . ?
 O9 Cr2 O14 103.63(7) . . ?
 O9 Cr2 O10 70.47(7) . . ?
 O10 Cr2 I1 160.43(5) . . ?
 O10 Cr2 Cr1 99.80(5) . . ?
 O10 Cr2 Si3 36.45(5) . . ?
 O10 Cr2 Si4 101.54(5) . . ?
 O13 Cr2 I1 96.91(6) . . ?
 O13 Cr2 Cr1 138.97(6) . . ?
 O13 Cr2 Si3 138.39(6) . . ?
 O13 Cr2 Si4 34.90(6) . . ?
 O13 Cr2 O5 99.16(8) . . ?
 O13 Cr2 O14 73.05(8) . . ?
 O13 Cr2 O9 172.20(8) . . ?
 O13 Cr2 O10 102.66(8) . . ?
 O5 Si2 Cr1 47.30(6) . . ?
 O5 Si2 O6 95.03(9) . . ?
 O5 Si2 O7 112.65(10) . . ?
 O6 Si2 Cr1 49.87(7) . . ?
 O8 Si2 Cr1 145.60(8) . . ?
 O8 Si2 O5 119.90(10) . . ?
 O8 Si2 O6 116.02(10) . . ?
 O8 Si2 O7 106.13(11) . . ?
 O7 Si2 Cr1 108.09(8) . . ?
 O7 Si2 O6 106.38(10) . . ?
 O9 Si3 Cr2 45.28(6) . . ?
 O9 Si3 O10 94.43(9) . . ?
 O10 Si3 Cr2 49.61(6) . . ?
 O12 Si3 Cr2 114.19(8) . . ?
 O12 Si3 O9 113.42(11) . . ?
 O12 Si3 O10 105.49(10) . . ?
 O11 Si3 Cr2 136.14(9) . . ?
 O11 Si3 O9 118.34(10) . . ?
 O11 Si3 O10 114.33(11) . . ?
 O11 Si3 O12 109.46(12) . . ?
 O1 Si1 O3 113.26(10) . . ?
 O1 Si1 O4 113.80(11) . . ?
 O1 Si1 O2 108.46(10) . . ?
 O4 Si1 O3 102.99(10) . . ?
 O2 Si1 O3 106.07(10) . . ?
 O2 Si1 O4 111.98(11) . . ?
 O15 Si4 Cr2 119.58(8) . . ?
 O15 Si4 O14 104.44(10) . . ?
 O14 Si4 Cr2 50.86(6) . . ?
 O13 Si4 Cr2 42.96(7) . . ?
 O13 Si4 O15 116.12(11) . . ?
 O13 Si4 O14 93.79(9) . . ?
 O13 Si4 O16 119.08(11) . . ?
 O16 Si4 Cr2 133.52(8) . . ?
 O16 Si4 O15 106.71(10) . . ?
 O16 Si4 O14 115.59(11) . . ?
 Cr2 O5 Cr1 87.11(7) . . ?
 Si2 O5 Cr1 98.14(8) . . ?
 Si2 O5 Cr2 164.88(12) . . ?
 C41 O15 Si4 132.48(19) . . ?
 Si4 O14 Cr2 90.97(9) . . ?
 C37 O14 Cr2 139.56(16) . . ?
 C37 O14 Si4 129.44(16) . . ?
 Cr2 O9 Cr1 85.27(7) . . ?
 Si3 O9 Cr1 130.68(11) . . ?
 Si3 O9 Cr2 100.41(9) . . ?
 Si2 O6 Cr1 93.75(8) . . ?
 C13 O6 Cr1 131.06(15) . . ?
 C13 O6 Si2 133.10(17) . . ?
 Si3 O10 Cr2 93.94(8) . . ?
 C25 O10 Cr2 135.51(15) . . ?
 C25 O10 Si3 130.55(16) . . ?
 C5 O3 Si1 128.19(17) . . ?
 Si4 O13 Cr2 102.14(10) . . ?
 C21 O8 Si2 140.29(18) . . ?
 Si1 O1 Cr1 152.30(12) . . ?
 C9 O4 Si1 132.97(17) . . ?
 C17 O7 Si2 136.58(18) . . ?
 C33 O12 Si3 141.10(19) . . ?
 C45 O16 Si4 140.62(18) . . ?
 C1 O2 Si1 133.87(17) . . ?
 C29 O11 Si3 148.74(18) . . ?
 O11 C29 C32 110.2(2) . . ?
 O11 C29 C30 105.6(2) . . ?
 O11 C29 C31 108.5(2) . . ?
 C32 C29 C30 111.4(3) . . ?
 C32 C29 C31 110.5(2) . . ?
 C31 C29 C30 110.5(3) . . ?
 O6 C13 C16 110.1(2) . . ?
 O6 C13 C14 107.0(2) . . ?
 O6 C13 C15 105.0(2) . . ?
 C16 C13 C15 111.0(2) . . ?
 C14 C13 C16 111.2(2) . . ?
 C14 C13 C15 112.2(2) . . ?
 O10 C25 C28 108.9(2) . . ?
 O10 C25 C26 107.4(2) . . ?
 O10 C25 C27 108.2(2) . . ?
 C28 C25 C27 111.5(2) . . ?
 C26 C25 C28 110.2(2) . . ?
 C26 C25 C27 110.6(2) . . ?
 O15 C41 C43 109.5(2) . . ?
 O15 C41 C42 109.4(3) . . ?
 O15 C41 C44 105.1(2) . . ?
 C43 C41 C42 111.0(3) . . ?
 C44 C41 C43 110.5(3) . . ?
 C44 C41 C42 111.2(3) . . ?
 O4 C9 C11 104.9(2) . . ?
 O4 C9 C12 109.8(2) . . ?
 O4 C9 C10 110.4(2) . . ?
 C11 C9 C12 110.0(3) . . ?
 C11 C9 C10 111.1(3) . . ?
 C12 C9 C10 110.5(3) . . ?
 O3 C5 C6 109.6(2) . . ?
 O3 C5 C8 110.9(2) . . ?
 O3 C5 C7 105.9(2) . . ?
 C6 C5 C8 110.7(2) . . ?
 C6 C5 C7 109.7(2) . . ?
 C8 C5 C7 110.0(2) . . ?
 O2 C1 C2 106.0(2) . . ?
 O2 C1 C4 111.9(2) . . ?
 O2 C1 C3 107.5(2) . . ?
 C4 C1 C2 109.9(3) . . ?
 C4 C1 C3 110.8(3) . . ?
 C3 C1 C2 110.7(3) . . ?
 O12 C33 C35 110.9(3) . . ?
 O12 C33 C34 105.1(2) . . ?
 O12 C33 C36 109.0(2) . . ?
 C34 C33 C35 110.8(3) . . ?
 C36 C33 C35 111.2(3) . . ?
 C36 C33 C34 109.6(3) . . ?
 O8 C21 C22 108.0(2) . . ?
 O8 C21 C23 104.9(2) . . ?
 O8 C21 C24 109.5(2) . . ?
 C22 C21 C23 111.5(3) . . ?
 C24 C21 C22 111.8(3) . . ?
 C24 C21 C23 110.8(3) . . ?
 O14 C37 C38 108.1(2) . . ?
 O14 C37 C39A 102.6(4) . . ?
 O14 C37 C40 106.2(5) . . ?
 C38 C37 C39A 109.1(4) . . ?
 C38 C37 C40 103.1(5) . . ?
 C39 C37 O14 114.1(5) . . ?
 C39 C37 C38 114.4(5) . . ?
 C39 C37 C39A 17.0(5) . . ?
 C39 C37 C40 110.1(6) . . ?
 C39 C37 C40A 91.9(6) . . ?
 C40 C37 C39A 126.8(5) . . ?
 C40A C37 O14 109.2(6) . . ?
 C40A C37 C38 118.7(5) . . ?
 C40A C37 C39A 108.0(5) . . ?
 C40A C37 C40 19.6(5) . . ?
 O7 C17 C20 109.8(2) . . ?
 O7 C17 C19 110.2(2) . . ?
 O7 C17 C18 105.0(2) . . ?
 C19 C17 C20 110.6(3) . . ?
 C19 C17 C18 110.5(3) . . ?
 C18 C17 C20 110.6(3) . . ?
 O16 C45 C48 105.6(2) . . ?
 O16 C45 C47 108.4(2) . . ?
 O16 C45 C46 110.7(2) . . ?
 C47 C45 C48 109.0(3) . . ?
 C46 C45 C48 111.5(3) . . ?
 C46 C45 C47 111.5(3) . . ?
 C49 C50 C0AA 105.7(13) . . ?
 C49 C50 C49A 50.8(12) . . ?
 C49A C50 C0AA 143.6(13) . . ?
 C0AA C0AA C50 122.7(15) 2_567 . ?


_olex2_submission_special_instructions 'No special instructions were received'
