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#$Date: 2025-08-19 00:06:14 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301780 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/64/1556439.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1556439
loop_
_publ_author_name
'Muller, I.'
'Schneider, C.'
'Pietzonka, C.'
'Kraus, F.'
'Werncke, C.G.'
_publ_section_title
;
 Reduction of 2,2'-Bipyridine by Quasi-Linear 3d-Metal(I) Silylamides-A
 Structural and Spectroscopic Study
;
_journal_name_full               Inorganics
_journal_page_first              117
_journal_paper_doi               10.3390/inorganics7100117
_journal_volume                  7
_journal_year                    2019
_chemical_formula_moiety         'C22 H44 Cr N4 Si4, C20 H40 K O8'
_chemical_formula_sum            'C42 H84 Cr K N4 O8 Si4'
_chemical_formula_weight         976.59
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                95.633(2)
_cell_angle_beta                 89.8920(10)
_cell_angle_gamma                90.377(2)
_cell_formula_units_Z            4
_cell_length_a                   11.6269(2)
_cell_length_b                   21.5546(4)
_cell_length_c                   21.8560(4)
_cell_measurement_reflns_used    124112
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      27.26
_cell_measurement_theta_min      1.75
_cell_volume                     5450.83(17)
_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    'SIR2004 (Burla et al.,  2007)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'STOE IPDS-2'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0685
_diffrn_reflns_av_unetI/netI     0.0423
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            106690
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_min         1.752
_exptl_absorpt_coefficient_mu    0.422
_exptl_absorpt_correction_T_max  0.8481
_exptl_absorpt_correction_T_min  0.6245
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-Area X-Red 1.63.1.0 (STOE, 2016)'
_exptl_crystal_colour            'clear dark green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.190
_exptl_crystal_description       block
_exptl_crystal_F_000             2108
_exptl_crystal_size_max          0.3494
_exptl_crystal_size_mid          0.2903
_exptl_crystal_size_min          0.2027
_refine_diff_density_max         1.019
_refine_diff_density_min         -0.541
_refine_diff_density_rms         0.140
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1112
_refine_ls_number_reflns         23726
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0675
_refine_ls_R_factor_gt           0.0563
_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)+(0.0409P)²+12.4696P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1447
_refine_ls_wR_factor_ref         0.1502
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                20467
_reflns_number_total             23726
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            K_18c6_Cr1.cif
_cod_data_source_block           k(18c6)cr5
_cod_database_code               1556439
_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.
;
_shelx_estimated_absorpt_t_max   0.919
_shelx_estimated_absorpt_t_min   0.867
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.6437(8)
 0.3563(8)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Secondary CH2 refined with riding coordinates:
 C01G(H01A,H01B), C01K(H01C,H01D), C01Q(H01E,H01F), C02G(H02A,H02B), C02K(H02C,
 H02D), C02N(H02E,H02F), C02W(H02G,H02H), C024(H02I,H02J), C028(H02K,H02L),
 C033(H03A,H03B), C01A(H01G,H01H), C01B(H01I,H01J), C01D(H01K,H01L), C01H(H01M,
 H01N), C01R(H01O,H01P), C02L(H02M,H02N), C015(H01Q,H01R), C018(H01S,H01T),
 C027(H02O,H02P), C029(H02Q,H02R), C01O(H01U,H01V), C01Y(H01W,H01X), C02A(H02S,
 H02T), C02P(H02U,H02V), C02T(H02W,H02X), C02V(H02Y,H), C03B(H03C,H03D),
 C03D(H03E,H03F), C023(H02Z,HA), C030(H03G,H03H), C01E(H01Y,HB), C01F(H01Z,HC),
 C01I(H01,HD), C01M(H0AA,HE), C02C(H02,HF), C02F(H1AA,HG), C02Z(H2AA,HH),
 C03A(H03I,H03J), C03C(H03K,H03L), C020(H3AA,HI)
3.b Aromatic/amide H refined with riding coordinates:
 C1A(H1A), C2A(H2A), C3A(H3A), C4A(H4A), C7A(H7A), C8A(H8A), C9A(H9A),
 C10A(H10A), C1B(H1B), C2B(H2B), C3B(H3B), C4B(H4B), C7B(H7B), C8B(H8B),
 C9B(H9B), C10B(H10B)
3.c Idealised Me refined as rotating group:
 C11A(H11A,H11B,H11C), C12A(H12A,H12B,H12C), C13A(H13A,H13B,H13C), C14A(H14A,
 H14B,H14C), C15A(H15A,H15B,H15C), C16A(H16A,H16B,H16C), C17A(H17A,H17B,H17C),
 C18A(H18A,H18B,H18C), C19A(H19A,H19B,H19C), C20A(H20A,H20B,H20C), C21A(H21A,
 H21B,H21C), C22A(H22A,H22B,H22C), C11B(H11D,H11E,H11F), C12B(H12D,H12E,H12F),
 C13B(H13D,H13E,H13F), C14B(H14D,H14E,H14F), C15B(H15D,H15E,H15F), C16B(H16D,
 H16E,H16F), C17B(H17D,H17E,H17F), C18B(H18D,H18E,H18F), C19B(H19D,H19E,H19F),
 C20B(H20D,H20E,H20F), C21B(H21D,H21E,H21F), C22B(H22D,H22E,H22F)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
Cr1A Cr 0.61521(5) 0.24910(3) 0.74074(3) 0.02647(14) Uani 1 1 d . . . . .
Si1A Si 0.52193(10) 0.13384(6) 0.80688(5) 0.0317(3) Uani 1 1 d . . . . .
Si2A Si 0.43884(11) 0.25600(6) 0.86339(5) 0.0343(3) Uani 1 1 d . . . . .
Si3A Si 0.38751(10) 0.24177(6) 0.65087(5) 0.0311(2) Uani 1 1 d . . . . .
Si4A Si 0.50852(11) 0.36463(6) 0.68204(6) 0.0319(3) Uani 1 1 d . . . . .
N1A N 0.7434(3) 0.25585(16) 0.67459(15) 0.0267(7) Uani 1 1 d . . . . .
N2A N 0.7651(3) 0.24274(17) 0.79083(17) 0.0302(8) Uani 1 1 d . . . . .
N3A N 0.5129(3) 0.21194(17) 0.80781(14) 0.0274(7) Uani 1 1 d . . . . .
N4A N 0.4936(3) 0.28668(16) 0.68580(15) 0.0266(7) Uani 1 1 d . . . . .
C1A C 0.7272(4) 0.2564(2) 0.61386(19) 0.0319(9) Uani 1 1 d . . . . .
H1A H 0.6504 0.2537 0.5990 0.038 Uiso 1 1 calc R . . . .
C2A C 0.8139(4) 0.2605(2) 0.57184(19) 0.0334(9) Uani 1 1 d . . . . .
H2A H 0.7970 0.2603 0.5293 0.040 Uiso 1 1 calc R . . . .
C3A C 0.9283(4) 0.2651(2) 0.5927(2) 0.0371(10) Uani 1 1 d . . . . .
H3A H 0.9900 0.2691 0.5648 0.044 Uiso 1 1 calc R . . . .
C4A C 0.9481(4) 0.2637(2) 0.6539(2) 0.0325(9) Uani 1 1 d . . . . .
H4A H 1.0248 0.2671 0.6688 0.039 Uiso 1 1 calc R . . . .
C5A C 0.8565(3) 0.25720(19) 0.69594(18) 0.0274(8) Uani 1 1 d . . . . .
C6A C 0.8686(3) 0.2514(2) 0.75961(19) 0.0266(8) Uani 1 1 d . . . . .
C7A C 0.9749(4) 0.2523(2) 0.7907(2) 0.0338(9) Uani 1 1 d . . . . .
H7A H 1.0441 0.2590 0.7691 0.041 Uiso 1 1 calc R . . . .
C8A C 0.9788(4) 0.2436(2) 0.8513(2) 0.0386(10) Uani 1 1 d . . . . .
H8A H 1.0504 0.2435 0.8721 0.046 Uiso 1 1 calc R . . . .
C9A C 0.8739(4) 0.2345(2) 0.8832(2) 0.0398(10) Uani 1 1 d . . . . .
H9A H 0.8739 0.2282 0.9256 0.048 Uiso 1 1 calc R . . . .
C10A C 0.7727(4) 0.2351(2) 0.8506(2) 0.0353(10) Uani 1 1 d . . . . .
H10A H 0.7030 0.2297 0.8723 0.042 Uiso 1 1 calc R . . . .
C11A C 0.5277(6) 0.2809(4) 0.9343(3) 0.072(2) Uani 1 1 d . . . . .
H11A H 0.5734 0.2455 0.9452 0.108 Uiso 1 1 calc GR . . . .
H11B H 0.4765 0.2947 0.9685 0.108 Uiso 1 1 calc GR . . . .
H11C H 0.5792 0.3152 0.9258 0.108 Uiso 1 1 calc GR . . . .
C12A C 0.3823(6) 0.3300(3) 0.8407(2) 0.0575(15) Uani 1 1 d . . . . .
H12A H 0.4418 0.3509 0.8182 0.086 Uiso 1 1 calc GR . . . .
H12B H 0.3603 0.3569 0.8776 0.086 Uiso 1 1 calc GR . . . .
H12C H 0.3149 0.3216 0.8143 0.086 Uiso 1 1 calc GR . . . .
C13A C 0.3108(5) 0.2140(3) 0.8937(3) 0.0609(16) Uani 1 1 d . . . . .
H13A H 0.2616 0.1980 0.8593 0.091 Uiso 1 1 calc GR . . . .
H13B H 0.2669 0.2431 0.9219 0.091 Uiso 1 1 calc GR . . . .
H13C H 0.3375 0.1793 0.9156 0.091 Uiso 1 1 calc GR . . . .
C14A C 0.5660(5) 0.1063(3) 0.8834(2) 0.0515(13) Uani 1 1 d . . . . .
H14A H 0.6393 0.1258 0.8965 0.077 Uiso 1 1 calc GR . . . .
H14B H 0.5745 0.0608 0.8787 0.077 Uiso 1 1 calc GR . . . .
H14C H 0.5068 0.1179 0.9143 0.077 Uiso 1 1 calc GR . . . .
C15A C 0.6349(4) 0.1014(2) 0.7504(2) 0.0441(12) Uani 1 1 d . . . . .
H15A H 0.6294 0.1220 0.7125 0.066 Uiso 1 1 calc GR . . . .
H15B H 0.6225 0.0564 0.7409 0.066 Uiso 1 1 calc GR . . . .
H15C H 0.7115 0.1088 0.7684 0.066 Uiso 1 1 calc GR . . . .
C16A C 0.3860(5) 0.0905(3) 0.7863(3) 0.0521(13) Uani 1 1 d . . . . .
H16A H 0.3264 0.1033 0.8166 0.078 Uiso 1 1 calc GR . . . .
H16B H 0.3993 0.0456 0.7861 0.078 Uiso 1 1 calc GR . . . .
H16C H 0.3608 0.0997 0.7454 0.078 Uiso 1 1 calc GR . . . .
C17A C 0.2632(4) 0.2280(3) 0.7038(2) 0.0453(12) Uani 1 1 d . . . . .
H17A H 0.2924 0.2119 0.7412 0.068 Uiso 1 1 calc GR . . . .
H17B H 0.2098 0.1975 0.6830 0.068 Uiso 1 1 calc GR . . . .
H17C H 0.2230 0.2673 0.7148 0.068 Uiso 1 1 calc GR . . . .
C18A C 0.4392(4) 0.1626(2) 0.6194(2) 0.0453(12) Uani 1 1 d . . . . .
H18A H 0.5070 0.1672 0.5935 0.068 Uiso 1 1 calc GR . . . .
H18B H 0.3781 0.1409 0.5949 0.068 Uiso 1 1 calc GR . . . .
H18C H 0.4596 0.1385 0.6535 0.068 Uiso 1 1 calc GR . . . .
C19A C 0.3203(5) 0.2742(3) 0.5830(3) 0.0573(15) Uani 1 1 d . . . . .
H19A H 0.2772 0.3119 0.5969 0.086 Uiso 1 1 calc GR . . . .
H19B H 0.2680 0.2431 0.5623 0.086 Uiso 1 1 calc GR . . . .
H19C H 0.3807 0.2845 0.5542 0.086 Uiso 1 1 calc GR . . . .
C20A C 0.3726(4) 0.4092(2) 0.6988(3) 0.0473(12) Uani 1 1 d . . . . .
H20A H 0.3089 0.3880 0.6759 0.071 Uiso 1 1 calc GR . . . .
H20B H 0.3816 0.4514 0.6863 0.071 Uiso 1 1 calc GR . . . .
H20C H 0.3561 0.4116 0.7429 0.071 Uiso 1 1 calc GR . . . .
C21A C 0.5550(5) 0.3892(3) 0.6047(3) 0.0499(13) Uani 1 1 d . . . . .
H21A H 0.6281 0.3692 0.5926 0.075 Uiso 1 1 calc GR . . . .
H21B H 0.5647 0.4345 0.6078 0.075 Uiso 1 1 calc GR . . . .
H21C H 0.4962 0.3764 0.5739 0.075 Uiso 1 1 calc GR . . . .
C22A C 0.6212(5) 0.3984(2) 0.7366(3) 0.0475(12) Uani 1 1 d . . . . .
H22A H 0.5988 0.3918 0.7788 0.071 Uiso 1 1 calc GR . . . .
H22B H 0.6291 0.4431 0.7329 0.071 Uiso 1 1 calc GR . . . .
H22C H 0.6948 0.3778 0.7267 0.071 Uiso 1 1 calc GR . . . .
Cr1B Cr 1.39972(5) 0.24621(3) 0.25225(3) 0.02554(13) Uani 1 1 d . . . . .
Si1B Si 1.51362(11) 0.19781(6) 0.37082(5) 0.0303(2) Uani 1 1 d . . . . .
Si2B Si 1.61739(11) 0.14920(6) 0.25045(5) 0.0313(2) Uani 1 1 d . . . . .
Si3B Si 1.57535(11) 0.36969(6) 0.25747(5) 0.0303(2) Uani 1 1 d . . . . .
Si4B Si 1.49594(10) 0.30820(6) 0.13606(5) 0.0286(2) Uani 1 1 d . . . . .
N1B N 1.2475(3) 0.29356(17) 0.24001(16) 0.0301(7) Uani 1 1 d . . . . .
N2B N 1.2727(3) 0.17912(16) 0.26204(15) 0.0267(7) Uani 1 1 d . . . . .
N3B N 1.5223(3) 0.19361(16) 0.29318(15) 0.0260(7) Uani 1 1 d . . . . .
N4B N 1.5008(3) 0.31351(16) 0.21412(15) 0.0267(7) Uani 1 1 d . . . . .
C1B C 1.2395(4) 0.3542(2) 0.2279(2) 0.0357(10) Uani 1 1 d . . . . .
H1B H 1.3088 0.3770 0.2236 0.043 Uiso 1 1 calc R . . . .
C2B C 1.1383(4) 0.3840(2) 0.2215(2) 0.0411(11) Uani 1 1 d . . . . .
H2B H 1.1375 0.4262 0.2126 0.049 Uiso 1 1 calc R . . . .
C3B C 1.0336(4) 0.3510(2) 0.2283(2) 0.0410(11) Uani 1 1 d . . . . .
H3B H 0.9617 0.3711 0.2251 0.049 Uiso 1 1 calc R . . . .
C4B C 1.0382(4) 0.2900(2) 0.2396(2) 0.0343(10) Uani 1 1 d . . . . .
H4B H 0.9692 0.2668 0.2430 0.041 Uiso 1 1 calc R . . . .
C5B C 1.1467(3) 0.26118(19) 0.24621(18) 0.0264(8) Uani 1 1 d . . . . .
C6B C 1.1594(3) 0.1975(2) 0.25653(18) 0.0271(8) Uani 1 1 d . . . . .
C7B C 1.0670(4) 0.1545(2) 0.26204(19) 0.0332(9) Uani 1 1 d . . . . .
H7B H 0.9898 0.1682 0.2593 0.040 Uiso 1 1 calc R . . . .
C8B C 1.0882(4) 0.0943(2) 0.2712(2) 0.0364(10) Uani 1 1 d . . . . .
H8B H 1.0267 0.0658 0.2754 0.044 Uiso 1 1 calc R . . . .
C9B C 1.2039(4) 0.0748(2) 0.2745(2) 0.0358(10) Uani 1 1 d . . . . .
H9B H 1.2216 0.0327 0.2799 0.043 Uiso 1 1 calc R . . . .
C10B C 1.2905(4) 0.1183(2) 0.2698(2) 0.0314(9) Uani 1 1 d . . . . .
H10B H 1.3677 0.1046 0.2721 0.038 Uiso 1 1 calc R . . . .
C11B C 1.4231(5) 0.2657(3) 0.4001(2) 0.0504(13) Uani 1 1 d . . . . .
H11D H 1.4628 0.3046 0.3928 0.076 Uiso 1 1 calc GR . . . .
H11E H 1.4098 0.2648 0.4443 0.076 Uiso 1 1 calc GR . . . .
H11F H 1.3491 0.2635 0.3785 0.076 Uiso 1 1 calc GR . . . .
C12B C 1.4465(5) 0.1282(3) 0.4040(2) 0.0453(12) Uani 1 1 d . . . . .
H12D H 1.3695 0.1205 0.3867 0.068 Uiso 1 1 calc GR . . . .
H12E H 1.4409 0.1366 0.4488 0.068 Uiso 1 1 calc GR . . . .
H12F H 1.4945 0.0914 0.3937 0.068 Uiso 1 1 calc GR . . . .
C13B C 1.6545(5) 0.2083(3) 0.4126(2) 0.0465(12) Uani 1 1 d . . . . .
H13D H 1.7028 0.1717 0.4020 0.070 Uiso 1 1 calc GR . . . .
H13E H 1.6404 0.2130 0.4571 0.070 Uiso 1 1 calc GR . . . .
H13F H 1.6937 0.2456 0.4006 0.070 Uiso 1 1 calc GR . . . .
C14B C 1.6710(7) 0.0805(3) 0.2881(3) 0.071(2) Uani 1 1 d . . . . .
H14D H 1.7117 0.0950 0.3260 0.107 Uiso 1 1 calc GR . . . .
H14E H 1.7237 0.0563 0.2601 0.107 Uiso 1 1 calc GR . . . .
H14F H 1.6058 0.0541 0.2977 0.107 Uiso 1 1 calc GR . . . .
C15B C 1.7535(4) 0.1925(3) 0.2331(2) 0.0493(13) Uani 1 1 d . . . . .
H15D H 1.7359 0.2242 0.2053 0.074 Uiso 1 1 calc GR . . . .
H15E H 1.8095 0.1631 0.2135 0.074 Uiso 1 1 calc GR . . . .
H15F H 1.7857 0.2128 0.2714 0.074 Uiso 1 1 calc GR . . . .
C16B C 1.5581(4) 0.1161(2) 0.1742(2) 0.0427(11) Uani 1 1 d . . . . .
H16D H 1.4833 0.0965 0.1804 0.064 Uiso 1 1 calc GR . . . .
H16E H 1.6113 0.0849 0.1550 0.064 Uiso 1 1 calc GR . . . .
H16F H 1.5489 0.1497 0.1475 0.064 Uiso 1 1 calc GR . . . .
C17B C 1.6960(5) 0.3402(3) 0.3024(3) 0.0490(13) Uani 1 1 d . . . . .
H17D H 1.6665 0.3089 0.3283 0.074 Uiso 1 1 calc GR . . . .
H17E H 1.7305 0.3749 0.3286 0.074 Uiso 1 1 calc GR . . . .
H17F H 1.7542 0.3212 0.2742 0.074 Uiso 1 1 calc GR . . . .
C18B C 1.6496(6) 0.4294(3) 0.2136(2) 0.0541(15) Uani 1 1 d . . . . .
H18D H 1.6904 0.4084 0.1783 0.081 Uiso 1 1 calc GR . . . .
H18E H 1.7048 0.4533 0.2406 0.081 Uiso 1 1 calc GR . . . .
H18F H 1.5924 0.4578 0.1991 0.081 Uiso 1 1 calc GR . . . .
C19B C 1.4816(5) 0.4161(3) 0.3150(2) 0.0509(13) Uani 1 1 d . . . . .
H19D H 1.4326 0.4438 0.2937 0.076 Uiso 1 1 calc GR . . . .
H19E H 1.5300 0.4409 0.3449 0.076 Uiso 1 1 calc GR . . . .
H19F H 1.4333 0.3876 0.3364 0.076 Uiso 1 1 calc GR . . . .
C20B C 1.6384(4) 0.2866(3) 0.0987(2) 0.0435(12) Uani 1 1 d . . . . .
H20D H 1.6970 0.3173 0.1136 0.065 Uiso 1 1 calc GR . . . .
H20E H 1.6313 0.2861 0.0540 0.065 Uiso 1 1 calc GR . . . .
H20F H 1.6611 0.2452 0.1091 0.065 Uiso 1 1 calc GR . . . .
C21B C 1.3877(5) 0.2471(2) 0.1057(2) 0.0432(11) Uani 1 1 d . . . . .
H21D H 1.3996 0.2089 0.1256 0.065 Uiso 1 1 calc GR . . . .
H21E H 1.3976 0.2382 0.0611 0.065 Uiso 1 1 calc GR . . . .
H21F H 1.3097 0.2625 0.1145 0.065 Uiso 1 1 calc GR . . . .
C22B C 1.4486(5) 0.3806(2) 0.1021(2) 0.0396(11) Uani 1 1 d . . . . .
H22D H 1.3780 0.3962 0.1225 0.059 Uiso 1 1 calc GR . . . .
H22E H 1.4340 0.3708 0.0581 0.059 Uiso 1 1 calc GR . . . .
H22F H 1.5091 0.4124 0.1080 0.059 Uiso 1 1 calc GR . . . .
K003 K 0.0000 0.0000 1.0000 0.0302(3) Uani 1 2 d S T P . .
O00O O -0.1852(3) 0.06821(15) 1.05448(14) 0.0372(7) Uani 1 1 d . . . . .
O00S O 0.0507(3) 0.11550(15) 1.06568(14) 0.0372(7) Uani 1 1 d . . . . .
O00U O -0.2278(3) -0.03208(16) 0.96627(14) 0.0381(7) Uani 1 1 d . . . . .
O01V O -0.0145(4) 0.0398(3) 0.8887(2) 0.095(2) Uani 1 1 d . . . . .
C01G C -0.2867(4) 0.0634(3) 1.0179(2) 0.0421(11) Uani 1 1 d . . . . .
H01A H -0.2736 0.0828 0.9792 0.051 Uiso 1 1 calc R . . . .
H01B H -0.3507 0.0855 1.0404 0.051 Uiso 1 1 calc R . . . .
C01K C -0.0541(4) 0.0766(2) 0.7943(2) 0.0389(10) Uani 1 1 d . . . . .
H01C H -0.0802 0.1194 0.7891 0.047 Uiso 1 1 calc R . . . .
H01D H -0.0766 0.0486 0.7575 0.047 Uiso 1 1 calc R . . . .
C01Q C -0.3163(4) -0.0034(3) 1.0041(2) 0.0404(11) Uani 1 1 d . . . . .
H01E H -0.3226 -0.0237 1.0427 0.048 Uiso 1 1 calc R . . . .
H01F H -0.3910 -0.0079 0.9825 0.048 Uiso 1 1 calc R . . . .
C02G C 0.1589(4) 0.1178(2) 1.0978(2) 0.0400(11) Uani 1 1 d . . . . .
H02A H 0.1554 0.0911 1.1321 0.048 Uiso 1 1 calc R . . . .
H02B H 0.1761 0.1611 1.1150 0.048 Uiso 1 1 calc R . . . .
C02K C 0.2495(4) 0.0954(2) 1.0536(2) 0.0434(11) Uani 1 1 d . . . . .
H02C H 0.2493 0.1204 1.0179 0.052 Uiso 1 1 calc R . . . .
H02D H 0.3259 0.0999 1.0734 0.052 Uiso 1 1 calc R . . . .
C02N C -0.1041(5) 0.0540(3) 0.8519(3) 0.0532(14) Uani 1 1 d . . . . .
H02E H -0.1525 0.0868 0.8736 0.064 Uiso 1 1 calc R . . . .
H02F H -0.1527 0.0166 0.8413 0.064 Uiso 1 1 calc R . . . .
C02W C -0.1506(5) 0.1316(2) 1.0700(2) 0.0425(12) Uani 1 1 d . . . . .
H02G H -0.2115 0.1542 1.0947 0.051 Uiso 1 1 calc R . . . .
H02H H -0.1389 0.1525 1.0321 0.051 Uiso 1 1 calc R . . . .
C024 C 0.0748(5) 0.0752(3) 0.8045(3) 0.0539(14) Uani 1 1 d . . . . .
H02I H 0.1097 0.0388 0.7804 0.065 Uiso 1 1 calc R . . . .
H02J H 0.1119 0.1137 0.7927 0.065 Uiso 1 1 calc R . . . .
C028 C -0.0405(4) 0.1332(2) 1.1063(2) 0.0383(10) Uani 1 1 d . . . . .
H02K H -0.0265 0.1757 1.1265 0.046 Uiso 1 1 calc R . . . .
H02L H -0.0460 0.1041 1.1386 0.046 Uiso 1 1 calc R . . . .
C033 C 0.0863(5) 0.0704(4) 0.8713(3) 0.080(2) Uani 1 1 d . . . . .
H03A H 0.1553 0.0460 0.8799 0.096 Uiso 1 1 calc R . . . .
H03B H 0.0929 0.1123 0.8940 0.096 Uiso 1 1 calc R . . . .
K004 K 1.0000 0.0000 0.5000 0.0297(3) Uani 1 2 d S T P . .
O00F O 0.9574(3) 0.05976(15) 0.61806(14) 0.0341(7) Uani 1 1 d . . . . .
O00G O 1.1902(3) 0.03970(16) 0.57390(13) 0.0347(7) Uani 1 1 d . . . . .
O00H O 0.7769(3) 0.04374(15) 0.52953(13) 0.0333(7) Uani 1 1 d . . . . .
O00X O 1.0329(3) 0.11818(18) 0.47915(18) 0.0514(9) Uani 1 1 d . . . . .
C01A C 1.1575(4) 0.0549(2) 0.63603(19) 0.0361(10) Uani 1 1 d . . . . .
H01G H 1.2218 0.0764 0.6591 0.043 Uiso 1 1 calc R . . . .
H01H H 1.1390 0.0163 0.6553 0.043 Uiso 1 1 calc R . . . .
C01B C 0.7563(4) 0.0589(2) 0.5933(2) 0.0367(10) Uani 1 1 d . . . . .
H01I H 0.7492 0.0204 0.6143 0.044 Uiso 1 1 calc R . . . .
H01J H 0.6840 0.0827 0.5995 0.044 Uiso 1 1 calc R . . . .
C01D C 0.8571(4) 0.0977(2) 0.6190(2) 0.0370(10) Uani 1 1 d . . . . .
H01K H 0.8705 0.1330 0.5940 0.044 Uiso 1 1 calc R . . . .
H01L H 0.8401 0.1149 0.6617 0.044 Uiso 1 1 calc R . . . .
C01H C 1.0551(4) 0.0962(2) 0.6382(2) 0.0345(10) Uani 1 1 d . . . . .
H01M H 1.0427 0.1154 0.6807 0.041 Uiso 1 1 calc R . . . .
H01N H 1.0674 0.1299 0.6112 0.041 Uiso 1 1 calc R . . . .
C01R C 0.9857(4) 0.1988(2) 0.4198(2) 0.0388(10) Uani 1 1 d . . . . .
H01O H 0.9497 0.2327 0.4470 0.047 Uiso 1 1 calc R . . . .
H01P H 0.9655 0.2039 0.3766 0.047 Uiso 1 1 calc R . . . .
C02L C 1.1161(5) 0.1987(3) 0.4285(2) 0.0454(12) Uani 1 1 d . . . . .
H02M H 1.1563 0.1989 0.3886 0.054 Uiso 1 1 calc R . . . .
H02N H 1.1415 0.2353 0.4562 0.054 Uiso 1 1 calc R . . . .
C015 C 0.6834(4) 0.0108(2) 0.4998(2) 0.0350(10) Uani 1 1 d . . . . .
H01Q H 0.6122 0.0356 0.5056 0.042 Uiso 1 1 calc R . . . .
H01R H 0.6712 -0.0294 0.5174 0.042 Uiso 1 1 calc R . . . .
C018 C 1.2882(4) 0.0005(2) 0.5672(2) 0.0351(10) Uani 1 1 d . . . . .
H01S H 1.2718 -0.0395 0.5841 0.042 Uiso 1 1 calc R . . . .
H01T H 1.3542 0.0208 0.5899 0.042 Uiso 1 1 calc R . . . .
C027 C 0.9475(5) 0.1353(3) 0.4372(3) 0.0495(13) Uani 1 1 d . . . . .
H02O H 0.8708 0.1379 0.4570 0.059 Uiso 1 1 calc R . . . .
H02P H 0.9439 0.1046 0.4005 0.059 Uiso 1 1 calc R . . . .
C029 C 1.1386(5) 0.1384(3) 0.4572(3) 0.0599(16) Uani 1 1 d . . . . .
H02Q H 1.1705 0.1065 0.4261 0.072 Uiso 1 1 calc R . . . .
H02R H 1.1944 0.1457 0.4914 0.072 Uiso 1 1 calc R . . . .
K005 K 1.0000 0.5000 0.5000 0.0302(3) Uani 1 2 d S T P . .
O00Q O 1.0946(3) 0.39311(15) 0.44037(14) 0.0365(7) Uani 1 1 d . . . . .
O00R O 1.1504(3) 0.58562(15) 0.56415(14) 0.0360(7) Uani 1 1 d . . . . .
O00W O 1.2402(3) 0.49075(15) 0.48154(15) 0.0376(7) Uani 1 1 d . . . . .
O013 O 0.9725(4) 0.4332(3) 0.5954(2) 0.0750(15) Uani 1 1 d . . . . .
C01O C 1.2842(4) 0.4303(2) 0.4666(3) 0.0430(12) Uani 1 1 d . . . . .
H01U H 1.2823 0.4064 0.5030 0.052 Uiso 1 1 calc R . . . .
H01V H 1.3648 0.4325 0.4521 0.052 Uiso 1 1 calc R . . . .
C01Y C 1.2590(4) 0.5915(2) 0.5342(2) 0.0396(11) Uani 1 1 d . . . . .
H01W H 1.3103 0.6200 0.5601 0.048 Uiso 1 1 calc R . . . .
H01X H 1.2481 0.6089 0.4943 0.048 Uiso 1 1 calc R . . . .
C02A C 1.0183(4) 0.3632(2) 0.3967(2) 0.0381(10) Uani 1 1 d . . . . .
H02S H 1.0488 0.3219 0.3811 0.046 Uiso 1 1 calc R . . . .
H02T H 1.0100 0.3884 0.3615 0.046 Uiso 1 1 calc R . . . .
C02P C 1.0945(4) 0.6442(2) 0.5737(2) 0.0349(10) Uani 1 1 d . . . . .
H02U H 1.0838 0.6615 0.5338 0.042 Uiso 1 1 calc R . . . .
H02V H 1.1429 0.6738 0.6002 0.042 Uiso 1 1 calc R . . . .
C02T C 0.8841(5) 0.4319(3) 0.6401(2) 0.0471(12) Uani 1 1 d . . . . .
H02W H 0.8470 0.3903 0.6373 0.057 Uiso 1 1 calc R . . . .
H02X H 0.8248 0.4633 0.6336 0.057 Uiso 1 1 calc R . . . .
C02V C 1.2077(4) 0.3990(2) 0.4156(2) 0.0434(12) Uani 1 1 d . . . . .
H02Y H 1.2056 0.4245 0.3804 0.052 Uiso 1 1 calc R . . . .
H H 1.2382 0.3573 0.4010 0.052 Uiso 1 1 calc R . . . .
C03B C 0.9377(6) 0.4459(5) 0.7002(4) 0.100(3) Uani 1 1 d . . . . .
H03C H 0.9350 0.4089 0.7235 0.120 Uiso 1 1 calc R . . . .
H03D H 0.8968 0.4805 0.7241 0.120 Uiso 1 1 calc R . . . .
C03D C 1.0620(6) 0.4646(4) 0.6888(4) 0.085(2) Uani 1 1 d . . . . .
H03E H 1.0705 0.5101 0.6873 0.102 Uiso 1 1 calc R . . . .
H03F H 1.1147 0.4505 0.7201 0.102 Uiso 1 1 calc R . . . .
C023 C 1.3112(4) 0.5284(2) 0.5241(2) 0.0388(11) Uani 1 1 d . . . . .
H02Z H 1.3900 0.5314 0.5073 0.047 Uiso 1 1 calc R . . . .
HA H 1.3159 0.5094 0.5635 0.047 Uiso 1 1 calc R . . . .
C030 C 1.0804(5) 0.4293(4) 0.6267(3) 0.0665(19) Uani 1 1 d . . . . .
H03G H 1.1429 0.4486 0.6041 0.080 Uiso 1 1 calc R . . . .
H03H H 1.1002 0.3853 0.6308 0.080 Uiso 1 1 calc R . . . .
K006 K 1.0000 0.5000 1.0000 0.0349(3) Uani 1 2 d S T P . .
O00I O 0.7775(3) 0.45583(17) 0.96436(15) 0.0422(8) Uani 1 1 d . . . . .
O00K O 0.9624(3) 0.44638(17) 0.87888(15) 0.0433(8) Uani 1 1 d . . . . .
O00L O 0.8077(3) 0.53292(16) 1.07253(16) 0.0419(8) Uani 1 1 d . . . . .
O017 O 1.0265(4) 0.3830(2) 1.0247(3) 0.0825(16) Uani 1 1 d . . . . .
C01E C 0.8356(5) 0.5431(3) 1.1365(2) 0.0474(12) Uani 1 1 d . . . . .
H01Y H 0.8531 0.5030 1.1528 0.057 Uiso 1 1 calc R . . . .
HB H 0.7699 0.5625 1.1599 0.057 Uiso 1 1 calc R . . . .
C01F C 1.0626(5) 0.4150(3) 0.8571(3) 0.0508(13) Uani 1 1 d . . . . .
H01Z H 1.0523 0.3994 0.8133 0.061 Uiso 1 1 calc R . . . .
HC H 1.0754 0.3786 0.8806 0.061 Uiso 1 1 calc R . . . .
C01I C 0.7059(4) 0.4972(3) 1.0616(2) 0.0444(12) Uani 1 1 d . . . . .
H01 H 0.6402 0.5188 1.0831 0.053 Uiso 1 1 calc R . . . .
HD H 0.7146 0.4560 1.0774 0.053 Uiso 1 1 calc R . . . .
C01M C 0.9552(5) 0.2930(3) 1.0636(3) 0.0534(14) Uani 1 1 d . . . . .
H0AA H 0.9408 0.2821 1.1059 0.064 Uiso 1 1 calc R . . . .
HE H 0.9064 0.2663 1.0346 0.064 Uiso 1 1 calc R . . . .
C02C C 0.6839(4) 0.4890(3) 0.9934(3) 0.0466(12) Uani 1 1 d . . . . .
H02 H 0.6114 0.4655 0.9847 0.056 Uiso 1 1 calc R . . . .
HF H 0.6768 0.5302 0.9774 0.056 Uiso 1 1 calc R . . . .
C02F C 0.8628(5) 0.4070(3) 0.8739(3) 0.0535(14) Uani 1 1 d . . . . .
H1AA H 0.8749 0.3700 0.8966 0.064 Uiso 1 1 calc R . . . .
HG H 0.8479 0.3925 0.8302 0.064 Uiso 1 1 calc R . . . .
C02Z C 0.9325(6) 0.3613(3) 1.0586(3) 0.0668(18) Uani 1 1 d . . . . .
H2AA H 0.8591 0.3666 1.0369 0.080 Uiso 1 1 calc R . . . .
HH H 0.9283 0.3845 1.0999 0.080 Uiso 1 1 calc R . . . .
C03A C 1.0776(6) 0.2862(4) 1.0473(6) 0.114(4) Uani 1 1 d . . . . .
H03I H 1.1217 0.2740 1.0829 0.136 Uiso 1 1 calc R . . . .
H03J H 1.0871 0.2534 1.0127 0.136 Uiso 1 1 calc R . . . .
C03C C 1.1186(6) 0.3448(4) 1.0302(4) 0.078(2) Uani 1 1 d . . . . .
H03K H 1.1722 0.3640 1.0619 0.094 Uiso 1 1 calc R . . . .
H03L H 1.1605 0.3386 0.9906 0.094 Uiso 1 1 calc R . . . .
C020 C 0.7633(5) 0.4435(3) 0.9003(2) 0.0498(13) Uani 1 1 d . . . . .
H3AA H 0.7580 0.4832 0.8813 0.060 Uiso 1 1 calc R . . . .
HI H 0.6912 0.4197 0.8914 0.060 Uiso 1 1 calc R . . . .
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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'
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
N1A Cr1A N3A 160.07(14) . .
N2A Cr1A N1A 77.21(14) . .
N2A Cr1A N3A 93.19(14) . .
N2A Cr1A N4A 158.79(15) . .
N4A Cr1A N1A 91.70(13) . .
N4A Cr1A N3A 102.44(12) . .
N3A Si1A C14A 114.0(2) . .
N3A Si1A C15A 111.1(2) . .
N3A Si1A C16A 114.9(2) . .
C15A Si1A C14A 104.9(3) . .
C16A Si1A C14A 104.5(3) . .
C16A Si1A C15A 106.6(3) . .
N3A Si2A C11A 113.5(2) . .
N3A Si2A C12A 115.4(2) . .
N3A Si2A C13A 113.3(2) . .
C12A Si2A C11A 103.6(3) . .
C12A Si2A C13A 105.5(3) . .
C13A Si2A C11A 104.3(3) . .
N4A Si3A C17A 113.1(2) . .
N4A Si3A C18A 112.7(2) . .
N4A Si3A C19A 114.8(2) . .
C18A Si3A C17A 106.3(2) . .
C19A Si3A C17A 104.9(3) . .
C19A Si3A C18A 104.1(3) . .
N4A Si4A C20A 113.6(2) . .
N4A Si4A C21A 115.7(2) . .
N4A Si4A C22A 111.2(2) . .
C20A Si4A C21A 103.3(3) . .
C22A Si4A C20A 107.9(3) . .
C22A Si4A C21A 104.3(3) . .
C1A N1A Cr1A 126.2(3) . .
C1A N1A C5A 117.6(3) . .
C5A N1A Cr1A 116.1(3) . .
C6A N2A Cr1A 116.4(3) . .
C10A N2A Cr1A 126.5(3) . .
C10A N2A C6A 116.9(4) . .
Si1A N3A Cr1A 113.67(18) . .
Si1A N3A Si2A 122.0(2) . .
Si2A N3A Cr1A 124.0(2) . .
Si3A N4A Cr1A 121.19(19) . .
Si3A N4A Si4A 124.8(2) . .
Si4A N4A Cr1A 113.98(18) . .
N1A C1A C2A 124.4(4) . .
C1A C2A C3A 119.0(4) . .
C4A C3A C2A 118.2(4) . .
C3A C4A C5A 121.4(4) . .
N1A C5A C4A 119.3(4) . .
N1A C5A C6A 115.1(3) . .
C6A C5A C4A 125.7(4) . .
N2A C6A C5A 114.8(3) . .
N2A C6A C7A 120.8(4) . .
C7A C6A C5A 124.4(4) . .
C8A C7A C6A 120.4(4) . .
C7A C8A C9A 119.1(4) . .
C10A C9A C8A 117.9(4) . .
N2A C10A C9A 124.9(4) . .
N1B Cr1B N2B 76.48(14) . .
N1B Cr1B N3B 159.73(14) . .
N1B Cr1B N4B 93.21(14) . .
N2B Cr1B N4B 161.01(13) . .
N3B Cr1B N2B 91.62(13) . .
N3B Cr1B N4B 102.43(13) . .
N3B Si1B C11B 109.8(2) . .
N3B Si1B C12B 116.2(2) . .
N3B Si1B C13B 115.4(2) . .
C11B Si1B C12B 105.2(3) . .
C11B Si1B C13B 106.0(3) . .
C13B Si1B C12B 103.3(2) . .
N3B Si2B C14B 114.2(2) . .
N3B Si2B C15B 113.3(2) . .
N3B Si2B C16B 113.3(2) . .
C14B Si2B C15B 103.5(3) . .
C14B Si2B C16B 105.4(3) . .
C16B Si2B C15B 106.2(2) . .
N4B Si3B C17B 114.6(2) . .
N4B Si3B C18B 115.6(2) . .
N4B Si3B C19B 112.5(2) . .
C17B Si3B C18B 102.2(3) . .
C17B Si3B C19B 105.9(3) . .
C19B Si3B C18B 105.0(3) . .
N4B Si4B C20B 113.16(19) . .
N4B Si4B C21B 110.6(2) . .
N4B Si4B C22B 115.5(2) . .
C20B Si4B C21B 107.2(2) . .
C22B Si4B C20B 105.8(2) . .
C22B Si4B C21B 103.9(2) . .
C1B N1B Cr1B 125.6(3) . .
C1B N1B C5B 117.5(4) . .
C5B N1B Cr1B 116.9(3) . .
C6B N2B Cr1B 117.0(3) . .
C10B N2B Cr1B 126.1(3) . .
C10B N2B C6B 116.8(4) . .
Si1B N3B Cr1B 114.35(18) . .
Si2B N3B Cr1B 121.23(18) . .
Si2B N3B Si1B 124.4(2) . .
Si3B N4B Cr1B 122.93(18) . .
Si3B N4B Si4B 123.5(2) . .
Si4B N4B Cr1B 113.50(18) . .
C2B C1B N1B 123.9(5) . .
C1B C2B C3B 119.0(5) . .
C4B C3B C2B 118.8(4) . .
C3B C4B C5B 119.8(4) . .
N1B C5B C4B 121.0(4) . .
N1B C5B C6B 115.4(3) . .
C6B C5B C4B 123.5(4) . .
N2B C6B C5B 114.1(4) . .
N2B C6B C7B 120.8(4) . .
C5B C6B C7B 125.2(4) . .
C8B C7B C6B 120.6(4) . .
C7B C8B C9B 118.7(4) . .
C10B C9B C8B 118.6(4) . .
N2B C10B C9B 124.5(4) . .
O00O K003 O00O 180.0 2_557 .
O00O K003 O00U 120.43(9) 2_557 .
O00O K003 O00U 59.57(9) 2_557 2_557
O00O K003 O00U 59.57(9) . .
O00O K003 O00U 120.43(9) . 2_557
O00O K003 C033 108.08(17) 2_557 2_557
O00O K003 C033 71.92(16) . 2_557
O00S K003 O00O 117.35(10) . 2_557
O00S K003 O00O 62.65(10) 2_557 2_557
O00S K003 O00O 62.64(10) . .
O00S K003 O00O 117.36(10) 2_557 .
O00S K003 O00S 180.0 . 2_557
O00S K003 O00U 120.62(10) 2_557 2_557
O00S K003 O00U 120.62(10) . .
O00S K003 O00U 59.38(10) . 2_557
O00S K003 O00U 59.38(10) 2_557 .
O00S K003 C033 85.40(17) 2_557 2_557
O00S K003 C033 94.60(17) . 2_557
O00U K003 O00U 180.0 . 2_557
O00U K003 C033 99.86(12) 2_557 2_557
O00U K003 C033 80.14(12) . 2_557
O01V K003 O00O 82.36(15) . 2_557
O01V K003 O00O 97.64(15) 2_557 2_557
O01V K003 O00O 82.36(15) 2_557 .
O01V K003 O00O 97.64(15) . .
O01V K003 O00S 97.55(16) 2_557 2_557
O01V K003 O00S 82.45(16) . 2_557
O01V K003 O00S 97.55(16) . .
O01V K003 O00S 82.45(16) 2_557 .
O01V K003 O00U 102.09(12) 2_557 .
O01V K003 O00U 77.91(11) . .
O01V K003 O00U 102.09(12) . 2_557
O01V K003 O00U 77.91(11) 2_557 2_557
O01V K003 O01V 180.0 . 2_557
O01V K003 C033 158.02(14) . 2_557
O01V K003 C033 21.98(14) 2_557 2_557
C01G O00O K003 113.2(3) . .
C01G O00O C02W 112.1(4) . .
C02W O00O K003 109.7(3) . .
C02G O00S K003 114.5(3) . .
C028 O00S K003 109.8(3) . .
C028 O00S C02G 110.9(3) . .
C01Q O00U K003 116.6(3) . .
C02K O00U K003 116.7(3) 2_557 .
C02K O00U C01Q 113.8(4) 2_557 .
C02N O01V K003 134.2(3) . .
C02N O01V C033 109.6(4) . .
C033 O01V K003 113.0(3) . .
O00O C01G C01Q 108.5(4) . .
C02N C01K C024 104.0(4) . .
O00U C01Q C01G 108.2(4) . .
O00S C02G C02K 108.1(4) . .
O00U C02K C02G 108.7(4) 2_557 .
O01V C02N C01K 107.9(4) . .
O00O C02W C028 109.3(4) . .
C033 C024 C01K 103.9(5) . .
O00S C028 C02W 108.5(4) . .
O01V C033 C024 105.6(5) . .
O00F K004 O00F 180.0 2_756 .
O00F K004 O00G 118.18(9) 2_756 .
O00F K004 O00G 61.82(9) . .
O00F K004 O00G 61.82(9) 2_756 2_756
O00F K004 O00G 118.18(9) . 2_756
O00F K004 O00H 119.12(9) . 2_756
O00F K004 O00H 60.88(9) 2_756 2_756
O00F K004 O00H 119.12(9) 2_756 .
O00F K004 O00H 60.88(9) . .
O00F K004 C027 89.81(12) . 2_756
O00F K004 C027 90.19(12) 2_756 2_756
O00G K004 O00G 180.0 . 2_756
O00G K004 C027 81.23(11) . 2_756
O00G K004 C027 98.77(11) 2_756 2_756
O00H K004 O00G 58.97(9) 2_756 .
O00H K004 O00G 121.03(9) . .
O00H K004 O00G 58.97(9) . 2_756
O00H K004 O00G 121.03(9) 2_756 2_756
O00H K004 O00H 180.0 . 2_756
O00H K004 C027 68.91(12) 2_756 2_756
O00H K004 C027 111.09(12) . 2_756
O00X K004 O00F 79.70(11) . .
O00X K004 O00F 100.30(11) 2_756 .
O00X K004 O00F 79.70(11) 2_756 2_756
O00X K004 O00F 100.30(11) . 2_756
O00X K004 O00G 104.57(10) 2_756 .
O00X K004 O00G 75.43(10) . .
O00X K004 O00G 75.43(10) 2_756 2_756
O00X K004 O00G 104.57(10) . 2_756
O00X K004 O00H 82.01(10) 2_756 2_756
O00X K004 O00H 97.99(11) . 2_756
O00X K004 O00H 82.01(10) . .
O00X K004 O00H 97.99(10) 2_756 .
O00X K004 O00X 180.00(15) 2_756 .
O00X K004 C027 156.65(12) . 2_756
O00X K004 C027 23.35(12) 2_756 2_756
C01D O00F K004 111.6(2) . .
C01H O00F K004 109.4(2) . .
C01H O00F C01D 110.5(3) . .
C01A O00G K004 111.6(2) . .
C01A O00G C018 113.2(3) . .
C018 O00G K004 115.3(2) . .
C01B O00H K004 114.8(2) . .
C015 O00H K004 117.3(2) . .
C015 O00H C01B 112.2(3) . .
C027 O00X K004 109.1(3) . .
C029 O00X K004 120.9(3) . .
C029 O00X C027 106.4(4) . .
O00G C01A C01H 109.1(4) . .
O00H C01B C01D 107.5(4) . .
O00F C01D C01B 109.5(4) . .
O00F C01H C01A 108.7(4) . .
C027 C01R C02L 103.9(4) . .
C029 C02L C01R 103.9(4) . .
O00H C015 C018 107.9(4) . 2_756
O00G C018 C015 108.5(4) . 2_756
O00X C027 C01R 104.9(4) . .
O00X C029 C02L 106.9(5) . .
O00Q K005 O00Q 180.0 2_766 .
O00Q K005 O00R 117.51(9) . .
O00Q K005 O00R 117.51(9) 2_766 2_766
O00Q K005 O00R 62.49(9) . 2_766
O00Q K005 O00R 62.49(9) 2_766 .
O00Q K005 O00W 120.57(9) 2_766 .
O00Q K005 O00W 120.57(9) . 2_766
O00Q K005 O00W 59.43(9) . .
O00Q K005 O00W 59.43(9) 2_766 2_766
O00Q K005 C02P 41.63(10) . 2_766
O00Q K005 C02P 138.37(10) 2_766 2_766
O00Q K005 C030 98.44(15) . 2_766
O00Q K005 C030 81.56(15) 2_766 2_766
O00R K005 O00R 180.00(11) 2_766 .
O00R K005 O00W 120.47(9) 2_766 .
O00R K005 O00W 59.53(9) . .
O00R K005 O00W 59.53(9) 2_766 2_766
O00R K005 O00W 120.47(9) . 2_766
O00R K005 C02P 157.54(10) . 2_766
O00R K005 C02P 22.46(10) 2_766 2_766
O00R K005 C030 104.64(15) . 2_766
O00R K005 C030 75.36(15) 2_766 2_766
O00W K005 O00W 180.0 . 2_766
O00W K005 C02P 78.98(10) 2_766 2_766
O00W K005 C02P 101.02(10) . 2_766
O00W K005 C030 100.92(12) . 2_766
O00W K005 C030 79.08(12) 2_766 2_766
O013 K005 O00Q 94.23(13) . 2_766
O013 K005 O00Q 85.77(13) 2_766 2_766
O013 K005 O00Q 85.77(13) . .
O013 K005 O00Q 94.23(13) 2_766 .
O013 K005 O00R 86.60(14) . 2_766
O013 K005 O00R 93.40(13) . .
O013 K005 O00R 93.40(13) 2_766 2_766
O013 K005 O00R 86.60(13) 2_766 .
O013 K005 O00W 79.08(11) . 2_766
O013 K005 O00W 79.08(11) 2_766 .
O013 K005 O00W 100.92(11) 2_766 2_766
O013 K005 O00W 100.92(11) . .
O013 K005 O013 180.0 . 2_766
O013 K005 C02P 101.36(15) 2_766 2_766
O013 K005 C02P 78.64(15) . 2_766
O013 K005 C030 156.69(14) . 2_766
O013 K005 C030 23.30(14) 2_766 2_766
C030 K005 C02P 89.30(16) 2_766 2_766
C02A O00Q K005 111.8(3) . .
C02A O00Q C02V 111.8(3) . .
C02V O00Q K005 116.6(3) . .
C01Y O00R K005 113.6(3) . .
C02P O00R K005 108.5(2) . .
C02P O00R C01Y 111.0(4) . .
C01O O00W K005 116.6(3) . .
C01O O00W C023 113.0(4) . .
C023 O00W K005 116.6(2) . .
C02T O013 K005 132.1(3) . .
C02T O013 C030 107.4(4) . .
C030 O013 K005 109.5(3) . .
O00W C01O C02V 106.6(4) . .
O00R C01Y C023 108.1(4) . .
O00Q C02A C02P 108.8(4) . 2_766
O00R C02P C02A 110.0(4) . 2_766
O013 C02T C03B 107.1(5) . .
O00Q C02V C01O 107.8(4) . .
C02T C03B C03D 107.0(7) . .
C030 C03D C03B 99.5(6) . .
O00W C023 C01Y 108.0(4) . .
O013 C030 C03D 104.8(5) . .
O00I K006 O00I 180.0 2_767 .
O00I K006 C02Z 67.72(14) 2_767 2_767
O00I K006 C02Z 112.28(14) . 2_767
O00K K006 O00I 119.66(10) 2_767 .
O00K K006 O00I 60.34(10) . .
O00K K006 O00I 60.34(10) 2_767 2_767
O00K K006 O00I 119.66(10) . 2_767
O00K K006 O00K 180.0 2_767 .
O00K K006 C02Z 88.62(15) . 2_767
O00K K006 C02Z 91.38(15) 2_767 2_767
O00L K006 O00I 59.07(10) . .
O00L K006 O00I 120.94(10) . 2_767
O00L K006 O00I 59.06(10) 2_767 2_767
O00L K006 O00I 120.93(10) 2_767 .
O00L K006 O00K 62.13(10) . 2_767
O00L K006 O00K 62.13(10) 2_767 .
O00L K006 O00K 117.87(10) 2_767 2_767
O00L K006 O00K 117.87(10) . .
O00L K006 O00L 180.00(8) . 2_767
O00L K006 C02Z 78.09(13) 2_767 2_767
O00L K006 C02Z 101.91(13) . 2_767
O017 K006 O00I 97.63(14) 2_767 .
O017 K006 O00I 82.37(14) 2_767 2_767
O017 K006 O00I 97.63(14) . 2_767
O017 K006 O00I 82.37(14) . .
O017 K006 O00K 95.75(15) . 2_767
O017 K006 O00K 84.25(15) 2_767 2_767
O017 K006 O00K 95.74(15) 2_767 .
O017 K006 O00K 84.26(15) . .
O017 K006 O00L 100.16(12) 2_767 2_767
O017 K006 O00L 79.84(12) . 2_767
O017 K006 O00L 79.84(12) 2_767 .
O017 K006 O00L 100.16(12) . .
O017 K006 O017 180.0(2) . 2_767
O017 K006 C02Z 22.36(14) 2_767 2_767
O017 K006 C02Z 157.64(15) . 2_767
C02C O00I K006 115.9(3) . .
C020 O00I K006 113.9(3) . .
C020 O00I C02C 113.0(4) . .
C01F O00K K006 109.2(3) . .
C01F O00K C02F 112.4(4) . .
C02F O00K K006 112.5(3) . .
C01E O00L K006 112.2(3) . .
C01I O00L K006 117.9(3) . .
C01I O00L C01E 112.5(4) . .
C02Z O017 K006 112.4(4) . .
C03C O017 K006 135.0(4) . .
C03C O017 C02Z 109.0(5) . .
O00L C01E C01F 107.8(4) . 2_767
O00K C01F C01E 111.0(4) . 2_767
O00L C01I C02C 108.6(4) . .
C03A C01M C02Z 103.5(5) . .
O00I C02C C01I 108.4(4) . .
O00K C02F C020 108.1(5) . .
O017 C02Z C01M 105.8(5) . .
C03C C03A C01M 108.1(6) . .
O017 C03C C03A 108.6(6) . .
O00I C020 C02F 109.6(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cr1A N1A 2.089(3) .
Cr1A N2A 2.073(3) .
Cr1A N3A 2.102(3) .
Cr1A N4A 2.076(3) .
Si1A N3A 1.686(4) .
Si1A C14A 1.901(5) .
Si1A C15A 1.891(5) .
Si1A C16A 1.864(6) .
Si2A N3A 1.703(3) .
Si2A C11A 1.895(6) .
Si2A C12A 1.842(6) .
Si2A C13A 1.889(6) .
Si3A N4A 1.698(4) .
Si3A C17A 1.890(5) .
Si3A C18A 1.878(5) .
Si3A C19A 1.875(6) .
Si4A N4A 1.698(4) .
Si4A C20A 1.872(5) .
Si4A C21A 1.896(5) .
Si4A C22A 1.868(5) .
N1A C1A 1.342(5) .
N1A C5A 1.395(5) .
N2A C6A 1.403(5) .
N2A C10A 1.336(6) .
C1A C2A 1.371(6) .
C2A C3A 1.406(6) .
C3A C4A 1.362(6) .
C4A C5A 1.420(6) .
C5A C6A 1.417(6) .
C6A C7A 1.410(5) .
C7A C8A 1.355(6) .
C8A C9A 1.425(7) .
C9A C10A 1.378(6) .
Cr1B N1B 2.079(4) .
Cr1B N2B 2.086(4) .
Cr1B N3B 2.084(3) .
Cr1B N4B 2.096(4) .
Si1B N3B 1.693(3) .
Si1B C11B 1.869(5) .
Si1B C12B 1.893(5) .
Si1B C13B 1.879(5) .
Si2B N3B 1.687(4) .
Si2B C14B 1.874(6) .
Si2B C15B 1.889(5) .
Si2B C16B 1.877(5) .
Si3B N4B 1.697(4) .
Si3B C17B 1.865(5) .
Si3B C18B 1.884(5) .
Si3B C19B 1.879(5) .
Si4B N4B 1.700(3) .
Si4B C20B 1.887(5) .
Si4B C21B 1.889(5) .
Si4B C22B 1.878(5) .
N1B C1B 1.363(6) .
N1B C5B 1.374(5) .
N2B C6B 1.387(5) .
N2B C10B 1.356(5) .
C1B C2B 1.358(6) .
C2B C3B 1.420(7) .
C3B C4B 1.362(7) .
C4B C5B 1.424(6) .
C5B C6B 1.421(6) .
C6B C7B 1.428(6) .
C7B C8B 1.357(7) .
C8B C9B 1.416(6) .
C9B C10B 1.381(6) .
K003 O00O 2.811(3) .
K003 O00O 2.811(3) 2_557
K003 O00S 2.809(3) .
K003 O00S 2.809(3) 2_557
K003 O00U 2.814(3) 2_557
K003 O00U 2.814(3) .
K003 O01V 2.664(4) 2_557
K003 O01V 2.664(4) .
K003 C033 3.468(6) 2_557
O00O C01G 1.424(5) .
O00O C02W 1.430(6) .
O00S C02G 1.440(6) .
O00S C028 1.412(6) .
O00U C01Q 1.424(5) .
O00U C02K 1.412(6) 2_557
O01V C02N 1.372(7) .
O01V C033 1.411(7) .
C01G C01Q 1.482(8) .
C01K C02N 1.507(7) .
C01K C024 1.517(7) .
C02G C02K 1.480(7) .
C02K O00U 1.412(6) 2_557
C02W C028 1.506(7) .
C024 C033 1.481(8) .
K004 O00F 2.813(3) 2_756
K004 O00F 2.813(3) .
K004 O00G 2.820(3) .
K004 O00G 2.820(3) 2_756
K004 O00H 2.818(3) 2_756
K004 O00H 2.818(3) .
K004 O00X 2.657(4) 2_756
K004 O00X 2.657(4) .
K004 C027 3.402(5) 2_756
O00F C01D 1.427(5) .
O00F C01H 1.422(5) .
O00G C01A 1.417(5) .
O00G C018 1.421(5) .
O00H C01B 1.419(5) .
O00H C015 1.418(5) .
O00X C027 1.427(6) .
O00X C029 1.401(7) .
C01A C01H 1.490(7) .
C01B C01D 1.512(7) .
C01R C02L 1.528(7) .
C01R C027 1.518(7) .
C02L C029 1.522(8) .
C015 C018 1.496(7) 2_756
C018 C015 1.496(7) 2_756
K005 O00Q 2.767(3) 2_766
K005 O00Q 2.767(3) .
K005 O00R 2.809(3) 2_766
K005 O00R 2.809(3) .
K005 O00W 2.827(3) 2_766
K005 O00W 2.827(3) .
K005 O013 2.665(4) 2_766
K005 O013 2.665(4) .
K005 C02P 3.528(4) 2_766
K005 C030 3.422(6) 2_766
O00Q C02A 1.410(5) .
O00Q C02V 1.430(6) .
O00R C01Y 1.432(6) .
O00R C02P 1.422(5) .
O00W C01O 1.412(5) .
O00W C023 1.432(5) .
O013 C02T 1.419(6) .
O013 C030 1.436(7) .
C01O C02V 1.529(7) .
C01Y C023 1.490(7) .
C02A C02P 1.476(7) 2_766
C02P C02A 1.476(7) 2_766
C02T C03B 1.458(8) .
C03B C03D 1.524(10) .
C03D C030 1.505(10) .
K006 O00I 2.834(3) 2_767
K006 O00I 2.834(3) .
K006 O00K 2.816(3) .
K006 O00K 2.816(3) 2_767
K006 O00L 2.794(3) 2_767
K006 O00L 2.794(3) .
K006 O017 2.650(4) .
K006 O017 2.650(4) 2_767
K006 C02Z 3.452(6) 2_767
O00I C02C 1.420(6) .
O00I C020 1.409(6) .
O00K C01F 1.411(6) .
O00K C02F 1.429(7) .
O00L C01E 1.432(6) .
O00L C01I 1.416(6) .
O017 C02Z 1.421(7) .
O017 C03C 1.368(8) .
C01E C01F 1.483(8) 2_767
C01F C01E 1.483(8) 2_767
C01I C02C 1.506(8) .
C01M C02Z 1.512(8) .
C01M C03A 1.470(9) .
C02F C020 1.487(8) .
C03A C03C 1.432(10) .
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.6437(8)
2 0.3563(8)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168305807
