#------------------------------------------------------------------------------
#$Date: 2016-03-22 13:56:23 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178982 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/05/4120524.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_4120524
loop_
_publ_author_name
'Dettenrieder, Nicole'
'Schädle, Christoph'
'Maichle-Mössmer, Cäcilia'
'Sirsch, Peter'
'Anwander, Reiner'
_publ_section_title
;
 A dimethylgallium boryl complex and its methyllithium addition compound.
;
_journal_issue                   3
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              886
_journal_page_last               889
_journal_paper_doi               10.1021/ja4117318
_journal_volume                  136
_journal_year                    2014
_chemical_formula_sum            'C134 H198 B4 Ga4 Li4 N8'
_chemical_formula_weight         2270.87
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 116.763(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   19.5718(10)
_cell_length_b                   18.8267(11)
_cell_length_c                   20.2279(10)
_cell_measurement_reflns_used    9608
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.01
_cell_measurement_theta_min      2.47
_cell_volume                     6655.0(6)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'APEX II DUO'
_diffrn_measurement_method       'omega/phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0815
_diffrn_reflns_av_unetI/netI     0.0941
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            56680
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_min         5.145
_diffrn_source                   'Imus fine focus'
_exptl_absorpt_coefficient_mu    0.849
_exptl_absorpt_correction_T_max  0.9030
_exptl_absorpt_correction_T_min  0.8710
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.133
_exptl_crystal_description       column
_exptl_crystal_F_000             2428
_exptl_crystal_size_max          0.167
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.122
_refine_diff_density_max         0.632
_refine_diff_density_min         -0.542
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.942
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     716
_refine_ls_number_reflns         14552
_refine_ls_number_restraints     727
_refine_ls_restrained_S_all      0.946
_refine_ls_R_factor_all          0.0741
_refine_ls_R_factor_gt           0.0420
_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)+(0.0288P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0816
_refine_ls_wR_factor_ref         0.0878
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9531
_reflns_number_total             14552
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja4117318_si_004.cif
_cod_data_source_block           mo_nd402b_0m
_cod_database_code               4120524
#BEGIN Tags that were not found in dictionaries:
_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_min   0.871
_shelx_estimated_absorpt_t_max   0.903
_shelxl_version_number           2013-3
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
Ga1 Ga 0.69609(2) 0.35851(2) 0.50047(2) 0.01958(7) Uani 1 1 d . U . . .
Ga2 Ga 0.33435(2) 0.30661(2) 0.43840(2) 0.01849(7) Uani 1 1 d . U . . .
Li1 Li 0.2640(2) 0.4188(2) 0.4578(2) 0.0306(10) Uani 1 1 d . U . . .
Li2 Li 0.5655(2) 0.2906(2) 0.4689(2) 0.0292(10) Uani 1 1 d . U . . .
B1 B 0.80332(15) 0.32392(14) 0.51328(14) 0.0177(6) Uani 1 1 d . U . . .
B2 B 0.29933(15) 0.20165(15) 0.40796(13) 0.0172(6) Uani 1 1 d . U . . .
N2 N 0.87033(10) 0.36746(10) 0.53023(10) 0.0176(4) Uani 1 1 d . U . . .
N3 N 0.34670(10) 0.14190(10) 0.40950(9) 0.0154(4) Uani 1 1 d . U . . .
N4 N 0.22499(10) 0.16862(10) 0.38100(10) 0.0169(4) Uani 1 1 d . U . . .
N5 N 0.83006(10) 0.25453(10) 0.50421(10) 0.0188(4) Uani 1 1 d . U . . .
C3 C 0.92956(13) 0.32639(13) 0.52996(13) 0.0239(6) Uani 1 1 d . U . . .
H3 H 0.9788 0.3433 0.5392 0.029 Uiso 1 1 calc R U . . .
C4 C 0.90550(13) 0.25923(13) 0.51450(13) 0.0251(6) Uani 1 1 d . U . . .
H4 H 0.9351 0.2207 0.5110 0.030 Uiso 1 1 calc R U . . .
C6 C 0.78912(12) 0.18828(12) 0.48297(13) 0.0199(5) Uani 1 1 d . U . . .
C7 C 0.79643(13) 0.13930(13) 0.53806(13) 0.0248(6) Uani 1 1 d . U . . .
C8 C 0.75935(14) 0.07434(13) 0.51593(14) 0.0275(6) Uani 1 1 d . U . . .
H8 H 0.7642 0.0402 0.5523 0.033 Uiso 1 1 calc R U . . .
C9 C 0.71567(13) 0.05863(13) 0.44223(13) 0.0259(6) Uani 1 1 d . U . . .
H9 H 0.6907 0.0140 0.4282 0.031 Uiso 1 1 calc R U . . .
C10 C 0.70817(13) 0.10788(13) 0.38861(13) 0.0238(6) Uani 1 1 d . U . . .
H10 H 0.6774 0.0967 0.3379 0.029 Uiso 1 1 calc R U . . .
C11 C 0.74478(13) 0.17329(13) 0.40746(13) 0.0212(5) Uani 1 1 d . U . . .
C12 C 0.87745(12) 0.44266(12) 0.54132(12) 0.0180(5) Uani 1 1 d . U . . .
C13 C 0.90096(12) 0.47001(12) 0.61271(12) 0.0194(5) Uani 1 1 d . U . . .
C14 C 0.90114(13) 0.54363(13) 0.62071(13) 0.0241(6) Uani 1 1 d . U . . .
H14 H 0.9163 0.5634 0.6685 0.029 Uiso 1 1 calc R U . . .
C15 C 0.87953(13) 0.58840(13) 0.56012(14) 0.0283(6) Uani 1 1 d . U . . .
H15 H 0.8784 0.6384 0.5662 0.034 Uiso 1 1 calc R U . . .
C16 C 0.85964(13) 0.56004(13) 0.49094(14) 0.0270(6) Uani 1 1 d . U . . .
H16 H 0.8465 0.5912 0.4500 0.032 Uiso 1 1 calc R U . . .
C17 C 0.85836(13) 0.48700(13) 0.47944(13) 0.0224(5) Uani 1 1 d . U . . .
C18 C 0.30317(13) 0.08021(12) 0.38610(12) 0.0209(5) Uani 1 1 d . U . . .
H18 H 0.3219 0.0345 0.3827 0.025 Uiso 1 1 calc R U . . .
C19 C 0.23051(13) 0.09595(12) 0.36926(12) 0.0219(5) Uani 1 1 d . U . . .
H19 H 0.1893 0.0631 0.3521 0.026 Uiso 1 1 calc R U . . .
C20 C 0.15247(12) 0.19873(12) 0.36712(13) 0.0207(5) Uani 1 1 d . U . . .
C21 C 0.10821(14) 0.23178(13) 0.29965(14) 0.0295(6) Uani 1 1 d . U . . .
C22 C 0.03515(15) 0.25516(15) 0.28624(17) 0.0454(8) Uani 1 1 d . U . . .
H22 H 0.0034 0.2777 0.2405 0.055 Uiso 1 1 calc R U . . .
C23 C 0.00860(16) 0.24614(15) 0.3379(2) 0.0480(8) Uani 1 1 d . U . . .
H23 H -0.0419 0.2607 0.3270 0.058 Uiso 1 1 calc R U . . .
C24 C 0.05408(16) 0.21654(15) 0.40460(17) 0.0412(7) Uani 1 1 d . U . . .
H24 H 0.0355 0.2119 0.4404 0.049 Uiso 1 1 calc R U . . .
C25 C 0.12727(14) 0.19291(15) 0.42148(14) 0.0328(6) Uani 1 1 d . U . . .
C26 C 0.42671(12) 0.14312(12) 0.42827(12) 0.0162(5) Uani 1 1 d . U . . .
C27 C 0.44827(13) 0.15425(12) 0.37131(12) 0.0191(5) Uani 1 1 d . U . . .
C28 C 0.52623(13) 0.16065(12) 0.39170(13) 0.0225(6) Uani 1 1 d . U . . .
H28 H 0.5425 0.1680 0.3545 0.027 Uiso 1 1 calc R U . . .
C29 C 0.58025(13) 0.15659(12) 0.46484(13) 0.0233(6) Uani 1 1 d . U . . .
H29 H 0.6329 0.1629 0.4778 0.028 Uiso 1 1 calc R U . . .
C30 C 0.55753(13) 0.14337(13) 0.51930(13) 0.0229(5) Uani 1 1 d . U . . .
H30 H 0.5952 0.1392 0.5693 0.027 Uiso 1 1 calc R U . . .
C31 C 0.48074(13) 0.13600(12) 0.50230(12) 0.0183(5) Uani 1 1 d . U . . .
C32 C 0.69516(13) 0.46526(12) 0.51371(13) 0.0252(6) Uani 1 1 d . U . . .
H32A H 0.7024 0.4889 0.4742 0.038 Uiso 1 1 d R U . . .
H32B H 0.7367 0.4787 0.5618 0.038 Uiso 1 1 d R U . . .
H32C H 0.6460 0.4798 0.5114 0.038 Uiso 1 1 d R U . . .
C33 C 0.66312(13) 0.31846(14) 0.57689(13) 0.0283(6) Uani 1 1 d . U . . .
H33A H 0.7027 0.3289 0.6270 0.042 Uiso 1 1 calc R U . . .
H33B H 0.6562 0.2669 0.5705 0.042 Uiso 1 1 calc R U . . .
H33C H 0.6148 0.3406 0.5694 0.042 Uiso 1 1 calc R U . . .
C34 C 0.61068(13) 0.33849(13) 0.39631(13) 0.0263(6) Uani 1 1 d . U . . .
H34A H 0.5621 0.3570 0.3922 0.039 Uiso 1 1 calc R U . . .
H34B H 0.6063 0.2871 0.3874 0.039 Uiso 1 1 calc R U . . .
H34C H 0.6228 0.3618 0.3596 0.039 Uiso 1 1 calc R U . . .
C35 C 0.44347(13) 0.32340(13) 0.45541(13) 0.0253(6) Uani 1 1 d . U . . .
H35A H 0.4483 0.3098 0.4109 0.038 Uiso 1 1 calc R U . . .
H35B H 0.4785 0.2947 0.4974 0.038 Uiso 1 1 calc R U . . .
H35C H 0.4563 0.3738 0.4661 0.038 Uiso 1 1 calc R U . . .
C36 C 0.26561(14) 0.37573(13) 0.35729(12) 0.0255(6) Uani 1 1 d . U . . .
H36A H 0.2849 0.4243 0.3712 0.038 Uiso 1 1 calc R U . . .
H36B H 0.2132 0.3728 0.3516 0.038 Uiso 1 1 calc R U . . .
H36C H 0.2659 0.3632 0.3104 0.038 Uiso 1 1 calc R U . . .
C37 C 0.33542(14) 0.33725(14) 0.53681(13) 0.0294(6) Uani 1 1 d . U . . .
H37A H 0.3614 0.3009 0.5746 0.044 Uiso 1 1 calc R U . . .
H37B H 0.2827 0.3428 0.5296 0.044 Uiso 1 1 calc R U . . .
H37C H 0.3626 0.3825 0.5530 0.044 Uiso 1 1 calc R U . . .
C71 C 0.8513(6) 0.1545(6) 0.6164(6) 0.0325(12) Uani 0.468(5) 1 d . U P A 1
H71 H 0.8823 0.1920 0.6074 0.039 Uiso 0.468(5) 1 calc R U P A 1
C72 C 0.9072(4) 0.1112(4) 0.6568(4) 0.0325(12) Uani 0.468(5) 1 d . U P A 1
H72A H 0.8879 0.0623 0.6495 0.049 Uiso 0.468(5) 1 calc R U P A 1
H72B H 0.9273 0.1240 0.7091 0.049 Uiso 0.468(5) 1 calc R U P A 1
H72C H 0.9482 0.1148 0.6417 0.049 Uiso 0.468(5) 1 calc R U P A 1
C73 C 0.8124(3) 0.2013(3) 0.6508(3) 0.0325(12) Uani 0.468(5) 1 d . U P A 1
H73A H 0.8381 0.1955 0.7047 0.049 Uiso 0.468(5) 1 calc R U P A 1
H73B H 0.7586 0.1874 0.6315 0.049 Uiso 0.468(5) 1 calc R U P A 1
H73C H 0.8155 0.2511 0.6382 0.049 Uiso 0.468(5) 1 calc R U P A 1
C71A C 0.8372(5) 0.1555(6) 0.6226(5) 0.0400(12) Uani 0.532(5) 1 d . U P A 2
H71A H 0.8649 0.2020 0.6355 0.048 Uiso 0.532(5) 1 calc R U P A 2
C72A C 0.7864(3) 0.1415(3) 0.6634(3) 0.0400(12) Uani 0.532(5) 1 d . U P A 2
H72D H 0.7415 0.1727 0.6427 0.060 Uiso 0.532(5) 1 calc R U P A 2
H72E H 0.8163 0.1513 0.7163 0.060 Uiso 0.532(5) 1 calc R U P A 2
H72F H 0.7697 0.0918 0.6564 0.060 Uiso 0.532(5) 1 calc R U P A 2
C73A C 0.8873(4) 0.0912(3) 0.6645(3) 0.0400(12) Uani 0.532(5) 1 d . U P A 2
H73D H 0.8552 0.0550 0.6715 0.060 Uiso 0.532(5) 1 calc R U P A 2
H73E H 0.9268 0.1068 0.7130 0.060 Uiso 0.532(5) 1 calc R U P A 2
H73F H 0.9117 0.0712 0.6357 0.060 Uiso 0.532(5) 1 calc R U P A 2
C101 C -0.0377(3) 0.4479(2) 1.0159(3) 0.0924(13) Uani 1 1 d . U . . .
H101 H -0.0641 0.4112 1.0272 0.111 Uiso 1 1 calc R U . . .
C102 C -0.0193(3) 0.5170(3) 0.9281(3) 0.0984(14) Uani 1 1 d . U . . .
H102 H -0.0327 0.5288 0.8781 0.118 Uiso 1 1 calc R U . . .
C103 C -0.0580(3) 0.4634(3) 0.9447(3) 0.0984(13) Uani 1 1 d . U . . .
H103 H -0.0982 0.4381 0.9062 0.118 Uiso 1 1 calc R U . . .
C111 C 0.74049(14) 0.22413(14) 0.34772(13) 0.0272(6) Uani 1 1 d . U . . .
H111 H 0.7483 0.2734 0.3684 0.033 Uiso 1 1 calc R U . . .
C112 C 0.80542(16) 0.20804(19) 0.32700(15) 0.0520(9) Uani 1 1 d . U . . .
H11A H 0.8548 0.2128 0.3710 0.078 Uiso 1 1 calc R U . . .
H11B H 0.8030 0.2416 0.2889 0.078 Uiso 1 1 calc R U . . .
H11C H 0.7998 0.1595 0.3078 0.078 Uiso 1 1 calc R U . . .
C113 C 0.66474(15) 0.22269(15) 0.27746(13) 0.0355(7) Uani 1 1 d . U . . .
H11D H 0.6585 0.1765 0.2531 0.053 Uiso 1 1 calc R U . . .
H11E H 0.6645 0.2603 0.2439 0.053 Uiso 1 1 calc R U . . .
H11F H 0.6226 0.2304 0.2902 0.053 Uiso 1 1 calc R U . . .
C131 C 0.92538(13) 0.42175(13) 0.67968(12) 0.0237(6) Uani 1 1 d . U . . .
H131 H 0.9342 0.3734 0.6645 0.028 Uiso 1 1 calc R U . . .
C132 C 0.86362(15) 0.41492(17) 0.70492(15) 0.0457(8) Uani 1 1 d . U . . .
H13A H 0.8814 0.3833 0.7480 0.069 Uiso 1 1 calc R U . . .
H13B H 0.8172 0.3952 0.6647 0.069 Uiso 1 1 calc R U . . .
H13C H 0.8523 0.4619 0.7185 0.069 Uiso 1 1 calc R U . . .
C133 C 1.00025(13) 0.44594(15) 0.74362(13) 0.0309(6) Uani 1 1 d . U . . .
H13D H 1.0385 0.4537 0.7256 0.046 Uiso 1 1 calc R U . . .
H13E H 1.0186 0.4093 0.7822 0.046 Uiso 1 1 calc R U . . .
H13F H 0.9918 0.4903 0.7642 0.046 Uiso 1 1 calc R U . . .
C171 C 0.83906(14) 0.45706(14) 0.40340(13) 0.0292(6) Uani 1 1 d . U . . .
H171 H 0.8344 0.4043 0.4057 0.035 Uiso 1 1 calc R U . . .
C172 C 0.90372(16) 0.47257(17) 0.38300(15) 0.0471(8) Uani 1 1 d . U . . .
H17A H 0.9083 0.5240 0.3787 0.071 Uiso 1 1 calc R U . . .
H17B H 0.8925 0.4499 0.3356 0.071 Uiso 1 1 calc R U . . .
H17C H 0.9519 0.4538 0.4216 0.071 Uiso 1 1 calc R U . . .
C173 C 0.76274(16) 0.48552(18) 0.34361(15) 0.0480(8) Uani 1 1 d . U . . .
H17D H 0.7219 0.4748 0.3574 0.072 Uiso 1 1 calc R U . . .
H17E H 0.7512 0.4629 0.2961 0.072 Uiso 1 1 calc R U . . .
H17F H 0.7664 0.5371 0.3391 0.072 Uiso 1 1 calc R U . . .
C221 C 0.13859(15) 0.24285(15) 0.24328(14) 0.0359(7) Uani 1 1 d . U . . .
H221 H 0.1947 0.2526 0.2715 0.043 Uiso 1 1 calc R U . . .
C212 C 0.10245(17) 0.30660(17) 0.19231(16) 0.0544(9) Uani 1 1 d . U . . .
H21A H 0.1311 0.3169 0.1643 0.082 Uiso 1 1 calc R U . . .
H21B H 0.1039 0.3481 0.2222 0.082 Uiso 1 1 calc R U . . .
H21C H 0.0492 0.2956 0.1579 0.082 Uiso 1 1 calc R U . . .
C213 C 0.12943(17) 0.17575(16) 0.19716(15) 0.0482(8) Uani 1 1 d . U . . .
H21D H 0.0750 0.1639 0.1696 0.072 Uiso 1 1 calc R U . . .
H21E H 0.1567 0.1363 0.2301 0.072 Uiso 1 1 calc R U . . .
H21F H 0.1507 0.1842 0.1623 0.072 Uiso 1 1 calc R U . . .
C251 C 0.17924(18) 0.1628(2) 0.49772(17) 0.0583(10) Uani 1 1 d D U . . .
H25A H 0.2320 0.1559 0.5027 0.070 Uiso 0.723(8) 1 calc R U P B 1
H25B H 0.2204 0.1432 0.4866 0.070 Uiso 0.277(8) 1 calc R U P B 2
C252 C 0.1810(4) 0.2214(3) 0.5570(3) 0.0796(10) Uani 0.723(8) 1 d . U P B 1
H25C H 0.1294 0.2270 0.5530 0.119 Uiso 0.723(8) 1 calc R U P B 1
H25D H 0.1986 0.2670 0.5469 0.119 Uiso 0.723(8) 1 calc R U P B 1
H25E H 0.2160 0.2057 0.6072 0.119 Uiso 0.723(8) 1 calc R U P B 1
C25A C 0.2251(10) 0.1952(8) 0.5643(6) 0.0796(10) Uani 0.277(8) 1 d D U P B 2
H25F H 0.1947 0.2293 0.5766 0.119 Uiso 0.277(8) 1 calc R U P B 2
H25G H 0.2671 0.2202 0.5604 0.119 Uiso 0.277(8) 1 calc R U P B 2
H25H H 0.2462 0.1592 0.6033 0.119 Uiso 0.277(8) 1 calc R U P B 2
C253 C 0.1503(2) 0.09541(18) 0.51212(18) 0.0796(10) Uani 1 1 d . U . . .
H25I H 0.0997 0.1031 0.5097 0.119 Uiso 1 1 calc R U . . .
H25J H 0.1856 0.0779 0.5614 0.119 Uiso 1 1 calc R U . . .
H25K H 0.1463 0.0603 0.4748 0.119 Uiso 1 1 calc R U . . .
C271 C 0.39015(14) 0.15871(14) 0.29047(12) 0.0268(6) Uani 1 1 d . U . . .
H271 H 0.3389 0.1464 0.2869 0.032 Uiso 1 1 calc R U . . .
C272 C 0.40819(17) 0.10529(15) 0.24388(14) 0.0434(8) Uani 1 1 d . U . . .
H27A H 0.3682 0.1073 0.1925 0.065 Uiso 1 1 calc R U . . .
H27B H 0.4102 0.0574 0.2636 0.065 Uiso 1 1 calc R U . . .
H27C H 0.4577 0.1169 0.2455 0.065 Uiso 1 1 calc R U . . .
C273 C 0.38516(18) 0.23311(16) 0.25993(15) 0.0519(9) Uani 1 1 d . U . . .
H27D H 0.4349 0.2466 0.2630 0.078 Uiso 1 1 calc R U . . .
H27E H 0.3711 0.2665 0.2889 0.078 Uiso 1 1 calc R U . . .
H27F H 0.3463 0.2343 0.2081 0.078 Uiso 1 1 calc R U . . .
C201 C 0.3243(2) 0.47872(18) 0.24756(18) 0.0570(9) Uani 1 1 d . U . . .
H201 H 0.2708 0.4717 0.2194 0.068 Uiso 1 1 calc R U . . .
C202 C 0.3757(2) 0.44142(17) 0.23072(17) 0.0563(9) Uani 1 1 d . U . . .
H202 H 0.3574 0.4089 0.1905 0.068 Uiso 1 1 calc R U . . .
C203 C 0.4524(2) 0.45142(19) 0.27180(17) 0.0610(10) Uani 1 1 d . U . . .
H203 H 0.4874 0.4259 0.2601 0.073 Uiso 1 1 calc R U . . .
C204 C 0.4792(2) 0.49812(17) 0.32989(17) 0.0576(9) Uani 1 1 d . U . . .
H204 H 0.5327 0.5045 0.3587 0.069 Uiso 1 1 calc R U . . .
C205 C 0.4289(2) 0.53583(18) 0.34667(19) 0.0597(9) Uani 1 1 d . U . . .
H205 H 0.4475 0.5686 0.3867 0.072 Uiso 1 1 calc R U . . .
C206 C 0.3523(2) 0.52599(17) 0.3058(2) 0.0600(10) Uani 1 1 d . U . . .
H206 H 0.3176 0.5520 0.3175 0.072 Uiso 1 1 calc R U . . .
C311 C 0.45781(14) 0.11924(13) 0.56309(12) 0.0245(6) Uani 1 1 d . U . . .
H311 H 0.4009 0.1233 0.5413 0.029 Uiso 1 1 calc R U . . .
C312 C 0.49210(17) 0.17105(15) 0.62755(14) 0.0426(8) Uani 1 1 d . U . . .
H31A H 0.5477 0.1648 0.6532 0.064 Uiso 1 1 calc R U . . .
H31B H 0.4705 0.1620 0.6621 0.064 Uiso 1 1 calc R U . . .
H31C H 0.4801 0.2198 0.6089 0.064 Uiso 1 1 calc R U . . .
C313 C 0.47911(18) 0.04316(14) 0.58938(15) 0.0448(8) Uani 1 1 d . U . . .
H31D H 0.5348 0.0375 0.6112 0.067 Uiso 1 1 calc R U . . .
H31E H 0.4546 0.0107 0.5473 0.067 Uiso 1 1 calc R U . . .
H31F H 0.4617 0.0321 0.6267 0.067 Uiso 1 1 calc R U . . .
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 '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
C32 Ga1 C34 105.44(10) . .
C32 Ga1 C33 103.79(10) . .
C34 Ga1 C33 108.47(9) . .
C32 Ga1 B1 111.04(10) . .
C34 Ga1 B1 112.14(10) . .
C33 Ga1 B1 115.21(10) . .
C32 Ga1 Li2 116.26(11) . .
C34 Ga1 Li2 54.21(11) . .
C33 Ga1 Li2 54.26(11) . .
B1 Ga1 Li2 132.69(12) . .
C35 Ga2 C36 107.34(10) . .
C35 Ga2 C37 103.89(10) . .
C36 Ga2 C37 108.20(10) . .
C35 Ga2 B2 112.18(10) . .
C36 Ga2 B2 110.73(10) . .
C37 Ga2 B2 114.07(10) . .
C35 Ga2 Li1 115.41(12) . .
C36 Ga2 Li1 54.15(11) . .
C37 Ga2 Li1 54.10(11) . .
B2 Ga2 Li1 132.41(12) . .
C32 Li1 Ga2 130.34(19) 3_666 .
C32 Li1 C15 107.87(17) 3_666 3_666
Ga2 Li1 C15 121.75(17) . 3_666
C29 Li2 Ga1 111.92(16) . .
N5 B1 N2 101.51(19) . .
N5 B1 Ga1 131.45(18) . .
N2 B1 Ga1 126.95(18) . .
N4 B2 N3 101.5(2) . .
N4 B2 Ga2 131.21(18) . .
N3 B2 Ga2 127.27(18) . .
C3 N2 C12 121.77(18) . .
C3 N2 B1 110.50(19) . .
C12 N2 B1 127.60(18) . .
C18 N3 C26 122.08(18) . .
C18 N3 B2 110.66(19) . .
C26 N3 B2 127.18(19) . .
C19 N4 C20 119.86(18) . .
C19 N4 B2 110.06(18) . .
C20 N4 B2 130.1(2) . .
C4 N5 C6 120.53(18) . .
C4 N5 B1 109.97(19) . .
C6 N5 B1 129.38(19) . .
C4 C3 N2 108.6(2) . .
C4 C3 H3 125.7 . .
N2 C3 H3 125.7 . .
C3 C4 N5 109.4(2) . .
C3 C4 H4 125.3 . .
N5 C4 H4 125.3 . .
C7 C6 C11 121.6(2) . .
C7 C6 N5 119.2(2) . .
C11 C6 N5 119.2(2) . .
C8 C7 C6 118.1(2) . .
C8 C7 C71 122.3(5) . .
C6 C7 C71 119.1(5) . .
C8 C7 C71A 117.5(4) . .
C6 C7 C71A 124.2(5) . .
C9 C8 C7 121.2(2) . .
C9 C8 H8 119.4 . .
C7 C8 H8 119.4 . .
C8 C9 C10 120.0(2) . .
C8 C9 H9 120.0 . .
C10 C9 H9 120.0 . .
C9 C10 C11 121.3(2) . .
C9 C10 H10 119.4 . .
C11 C10 H10 119.4 . .
C10 C11 C6 117.8(2) . .
C10 C11 C111 120.3(2) . .
C6 C11 C111 121.7(2) . .
C13 C12 C17 122.1(2) . .
C13 C12 N2 119.3(2) . .
C17 C12 N2 118.6(2) . .
C14 C13 C12 117.8(2) . .
C14 C13 C131 120.5(2) . .
C12 C13 C131 121.7(2) . .
C15 C14 C13 121.1(2) . .
C15 C14 H14 119.4 . .
C13 C14 H14 119.4 . .
C16 C15 C14 119.7(2) . .
C16 C15 Li1 92.51(17) . 3_666
C14 C15 Li1 88.43(17) . 3_666
C16 C15 H15 120.2 . .
C14 C15 H15 120.2 . .
Li1 C15 H15 89.1 3_666 .
C15 C16 C17 121.8(2) . .
C15 C16 H16 119.1 . .
C17 C16 H16 119.1 . .
C16 C17 C12 117.3(2) . .
C16 C17 C171 120.9(2) . .
C12 C17 C171 121.8(2) . .
C19 C18 N3 108.6(2) . .
C19 C18 H18 125.7 . .
N3 C18 H18 125.7 . .
C18 C19 N4 109.1(2) . .
C18 C19 H19 125.4 . .
N4 C19 H19 125.4 . .
C21 C20 C25 121.5(2) . .
C21 C20 N4 119.5(2) . .
C25 C20 N4 118.9(2) . .
C20 C21 C22 117.4(2) . .
C20 C21 C221 121.1(2) . .
C22 C21 C221 121.5(2) . .
C23 C22 C21 121.2(3) . .
C23 C22 H22 119.4 . .
C21 C22 H22 119.4 . .
C24 C23 C22 120.3(3) . .
C24 C23 H23 119.9 . .
C22 C23 H23 119.9 . .
C23 C24 C25 121.2(3) . .
C23 C24 H24 119.4 . .
C25 C24 H24 119.4 . .
C24 C25 C20 118.2(2) . .
C24 C25 C251 120.8(2) . .
C20 C25 C251 121.0(2) . .
C31 C26 C27 122.0(2) . .
C31 C26 N3 119.39(18) . .
C27 C26 N3 118.59(19) . .
C28 C27 C26 117.5(2) . .
C28 C27 C271 120.24(19) . .
C26 C27 C271 122.3(2) . .
C29 C28 C27 121.4(2) . .
C29 C28 H28 119.3 . .
C27 C28 H28 119.3 . .
C28 C29 C30 119.9(2) . .
C28 C29 Li2 86.35(17) . .
C30 C29 Li2 94.09(17) . .
C28 C29 H29 120.1 . .
C30 C29 H29 120.1 . .
Li2 C29 H29 89.6 . .
C29 C30 C31 121.4(2) . .
C29 C30 H30 119.3 . .
C31 C30 H30 119.3 . .
C30 C31 C26 117.9(2) . .
C30 C31 C311 120.1(2) . .
C26 C31 C311 122.0(2) . .
Ga1 C32 Li1 161.39(16) . 3_666
Ga1 C32 H32A 109.2 . .
Li1 C32 H32A 67.2 3_666 .
Ga1 C32 H32B 109.5 . .
Li1 C32 H32B 57.9 3_666 .
H32A C32 H32B 109.5 . .
Ga1 C32 H32C 109.7 . .
Li1 C32 H32C 88.3 3_666 .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
Ga1 C33 H33A 109.5 . .
Ga1 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
Ga1 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
Ga1 C34 H34A 109.5 . .
Ga1 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
Ga1 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
Ga2 C35 H35A 109.5 . .
Ga2 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
Ga2 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
Ga2 C36 H36A 109.5 . .
Ga2 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
Ga2 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
Ga2 C37 H37A 109.5 . .
Ga2 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
Ga2 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
C72 C71 C7 122.7(7) . .
C72 C71 C73 121.7(7) . .
C7 C71 C73 109.2(6) . .
C72 C71 H71 98.4 . .
C7 C71 H71 98.4 . .
C73 C71 H71 98.4 . .
C71 C72 H72A 109.5 . .
C71 C72 H72B 109.5 . .
H72A C72 H72B 109.5 . .
C71 C72 H72C 109.5 . .
H72A C72 H72C 109.5 . .
H72B C72 H72C 109.5 . .
C71 C73 H73A 109.5 . .
C71 C73 H73B 109.5 . .
H73A C73 H73B 109.5 . .
C71 C73 H73C 109.5 . .
H73A C73 H73C 109.5 . .
H73B C73 H73C 109.5 . .
C73A C71A C7 109.4(6) . .
C73A C71A C72A 88.6(6) . .
C7 C71A C72A 114.2(7) . .
C73A C71A H71A 114.0 . .
C7 C71A H71A 114.0 . .
C72A C71A H71A 114.0 . .
C71A C72A H72D 109.5 . .
C71A C72A H72E 109.5 . .
H72D C72A H72E 109.5 . .
C71A C72A H72F 109.5 . .
H72D C72A H72F 109.5 . .
H72E C72A H72F 109.5 . .
C71A C73A H73D 109.5 . .
C71A C73A H73E 109.5 . .
H73D C73A H73E 109.5 . .
C71A C73A H73F 109.5 . .
H73D C73A H73F 109.5 . .
H73E C73A H73F 109.5 . .
C103 C101 C102 121.7(4) . 3_567
C103 C101 H101 119.1 . .
C102 C101 H101 119.1 3_567 .
C101 C102 C103 119.1(4) 3_567 .
C101 C102 H102 120.4 3_567 .
C103 C102 H102 120.4 . .
C101 C103 C102 119.1(4) . .
C101 C103 H103 120.4 . .
C102 C103 H103 120.4 . .
C11 C111 C113 114.5(2) . .
C11 C111 C112 109.7(2) . .
C113 C111 C112 108.6(2) . .
C11 C111 H111 107.9 . .
C113 C111 H111 107.9 . .
C112 C111 H111 107.9 . .
C111 C112 H11A 109.5 . .
C111 C112 H11B 109.5 . .
H11A C112 H11B 109.5 . .
C111 C112 H11C 109.5 . .
H11A C112 H11C 109.5 . .
H11B C112 H11C 109.5 . .
C111 C113 H11D 109.5 . .
C111 C113 H11E 109.5 . .
H11D C113 H11E 109.5 . .
C111 C113 H11F 109.5 . .
H11D C113 H11F 109.5 . .
H11E C113 H11F 109.5 . .
C132 C131 C13 111.9(2) . .
C132 C131 C133 110.3(2) . .
C13 C131 C133 112.00(19) . .
C132 C131 H131 107.4 . .
C13 C131 H131 107.4 . .
C133 C131 H131 107.4 . .
C131 C132 H13A 109.5 . .
C131 C132 H13B 109.5 . .
H13A C132 H13B 109.5 . .
C131 C132 H13C 109.5 . .
H13A C132 H13C 109.5 . .
H13B C132 H13C 109.5 . .
C131 C133 H13D 109.5 . .
C131 C133 H13E 109.5 . .
H13D C133 H13E 109.5 . .
C131 C133 H13F 109.5 . .
H13D C133 H13F 109.5 . .
H13E C133 H13F 109.5 . .
C17 C171 C172 110.2(2) . .
C17 C171 C173 112.3(2) . .
C172 C171 C173 110.6(2) . .
C17 C171 H171 107.9 . .
C172 C171 H171 107.9 . .
C173 C171 H171 107.9 . .
C171 C172 H17A 109.5 . .
C171 C172 H17B 109.5 . .
H17A C172 H17B 109.5 . .
C171 C172 H17C 109.5 . .
H17A C172 H17C 109.5 . .
H17B C172 H17C 109.5 . .
C171 C173 H17D 109.5 . .
C171 C173 H17E 109.5 . .
H17D C173 H17E 109.5 . .
C171 C173 H17F 109.5 . .
H17D C173 H17F 109.5 . .
H17E C173 H17F 109.5 . .
C21 C221 C212 113.2(2) . .
C21 C221 C213 111.5(2) . .
C212 C221 C213 110.1(2) . .
C21 C221 H221 107.2 . .
C212 C221 H221 107.2 . .
C213 C221 H221 107.2 . .
C221 C212 H21A 109.5 . .
C221 C212 H21B 109.5 . .
H21A C212 H21B 109.5 . .
C221 C212 H21C 109.5 . .
H21A C212 H21C 109.5 . .
H21B C212 H21C 109.5 . .
C221 C213 H21D 109.5 . .
C221 C213 H21E 109.5 . .
H21D C213 H21E 109.5 . .
C221 C213 H21F 109.5 . .
H21D C213 H21F 109.5 . .
H21E C213 H21F 109.5 . .
C25A C251 C253 109.1(7) . .
C25A C251 C25 132.0(7) . .
C253 C251 C25 112.3(3) . .
C253 C251 C252 108.8(3) . .
C25 C251 C252 106.2(3) . .
C253 C251 H25A 109.8 . .
C25 C251 H25A 109.8 . .
C252 C251 H25A 109.8 . .
C25A C251 H25B 98.5 . .
C253 C251 H25B 98.5 . .
C25 C251 H25B 98.5 . .
C251 C252 H25C 109.5 . .
C251 C252 H25D 109.5 . .
H25C C252 H25D 109.5 . .
C251 C252 H25E 109.5 . .
H25C C252 H25E 109.5 . .
H25D C252 H25E 109.5 . .
C251 C25A H25F 109.5 . .
C251 C25A H25G 109.5 . .
H25F C25A H25G 109.5 . .
C251 C25A H25H 109.5 . .
H25F C25A H25H 109.5 . .
H25G C25A H25H 109.5 . .
C251 C253 H25I 109.5 . .
C251 C253 H25J 109.5 . .
H25I C253 H25J 109.5 . .
C251 C253 H25K 109.5 . .
H25I C253 H25K 109.5 . .
H25J C253 H25K 109.5 . .
C273 C271 C27 111.7(2) . .
C273 C271 C272 110.4(2) . .
C27 C271 C272 111.1(2) . .
C273 C271 H271 107.8 . .
C27 C271 H271 107.8 . .
C272 C271 H271 107.8 . .
C271 C272 H27A 109.5 . .
C271 C272 H27B 109.5 . .
H27A C272 H27B 109.5 . .
C271 C272 H27C 109.5 . .
H27A C272 H27C 109.5 . .
H27B C272 H27C 109.5 . .
C271 C273 H27D 109.5 . .
C271 C273 H27E 109.5 . .
H27D C273 H27E 109.5 . .
C271 C273 H27F 109.5 . .
H27D C273 H27F 109.5 . .
H27E C273 H27F 109.5 . .
C206 C201 C202 118.9(3) . .
C206 C201 H201 120.5 . .
C202 C201 H201 120.5 . .
C203 C202 C201 120.1(3) . .
C203 C202 H202 120.0 . .
C201 C202 H202 120.0 . .
C202 C203 C204 120.2(3) . .
C202 C203 H203 119.9 . .
C204 C203 H203 119.9 . .
C203 C204 C205 120.3(4) . .
C203 C204 H204 119.9 . .
C205 C204 H204 119.9 . .
C206 C205 C204 119.7(3) . .
C206 C205 H205 120.2 . .
C204 C205 H205 120.2 . .
C205 C206 C201 120.8(3) . .
C205 C206 H206 119.6 . .
C201 C206 H206 119.6 . .
C313 C311 C31 110.1(2) . .
C313 C311 C312 111.0(2) . .
C31 C311 C312 112.5(2) . .
C313 C311 H311 107.6 . .
C31 C311 H311 107.6 . .
C312 C311 H311 107.6 . .
C311 C312 H31A 109.5 . .
C311 C312 H31B 109.5 . .
H31A C312 H31B 109.5 . .
C311 C312 H31C 109.5 . .
H31A C312 H31C 109.5 . .
H31B C312 H31C 109.5 . .
C311 C313 H31D 109.5 . .
C311 C313 H31E 109.5 . .
H31D C313 H31E 109.5 . .
C311 C313 H31F 109.5 . .
H31D C313 H31F 109.5 . .
H31E C313 H31F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ga1 C32 2.029(2) .
Ga1 C34 2.050(2) .
Ga1 C33 2.067(2) .
Ga1 B1 2.099(3) .
Ga1 Li2 2.665(4) .
Ga2 C35 2.029(2) .
Ga2 C36 2.051(2) .
Ga2 C37 2.064(2) .
Ga2 B2 2.091(3) .
Ga2 Li1 2.645(4) .
Li1 C32 2.308(5) 3_666
Li1 C15 2.669(5) 3_666
Li2 C29 2.545(5) .
B1 N5 1.449(3) .
B1 N2 1.451(3) .
B2 N4 1.444(3) .
B2 N3 1.449(3) .
N2 C3 1.396(3) .
N2 C12 1.431(3) .
N3 C18 1.391(3) .
N3 C26 1.436(3) .
N4 C19 1.401(3) .
N4 C20 1.434(3) .
N5 C4 1.398(3) .
N5 C6 1.440(3) .
C3 C4 1.336(3) .
C3 H3 0.9500 .
C4 H4 0.9500 .
C6 C7 1.403(3) .
C6 C11 1.404(3) .
C7 C8 1.389(3) .
C7 C71 1.488(11) .
C7 C71A 1.558(10) .
C8 C9 1.376(3) .
C8 H8 0.9500 .
C9 C10 1.384(3) .
C9 H9 0.9500 .
C10 C11 1.389(3) .
C10 H10 0.9500 .
C11 C111 1.514(3) .
C12 C13 1.401(3) .
C12 C17 1.408(3) .
C13 C14 1.395(3) .
C13 C131 1.518(3) .
C14 C15 1.387(3) .
C14 H14 0.9500 .
C15 C16 1.380(3) .
C15 Li1 2.669(5) 3_666
C15 H15 0.9500 .
C16 C17 1.393(3) .
C16 H16 0.9500 .
C17 C171 1.518(3) .
C18 C19 1.338(3) .
C18 H18 0.9500 .
C19 H19 0.9500 .
C20 C21 1.391(3) .
C20 C25 1.397(3) .
C21 C22 1.401(3) .
C21 C221 1.519(3) .
C22 C23 1.372(4) .
C22 H22 0.9500 .
C23 C24 1.357(4) .
C23 H23 0.9500 .
C24 C25 1.388(3) .
C24 H24 0.9500 .
C25 C251 1.523(4) .
C26 C31 1.397(3) .
C26 C27 1.410(3) .
C27 C28 1.395(3) .
C27 C271 1.516(3) .
C28 C29 1.380(3) .
C28 H28 0.9500 .
C29 C30 1.384(3) .
C29 H29 0.9500 .
C30 C31 1.390(3) .
C30 H30 0.9500 .
C31 C311 1.520(3) .
C32 Li1 2.308(5) 3_666
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C71 C72 1.314(11) .
C71 C73 1.520(10) .
C71 H71 1.0000 .
C72 H72A 0.9800 .
C72 H72B 0.9800 .
C72 H72C 0.9800 .
C73 H73A 0.9800 .
C73 H73B 0.9800 .
C73 H73C 0.9800 .
C71A C73A 1.548(11) .
C71A C72A 1.574(9) .
C71A H71A 1.0000 .
C72A H72D 0.9800 .
C72A H72E 0.9800 .
C72A H72F 0.9800 .
C73A H73D 0.9800 .
C73A H73E 0.9800 .
C73A H73F 0.9800 .
C101 C103 1.343(5) .
C101 C102 1.351(6) 3_567
C101 H101 0.9500 .
C102 C101 1.351(6) 3_567
C102 C103 1.391(6) .
C102 H102 0.9500 .
C103 H103 0.9500 .
C111 C113 1.523(3) .
C111 C112 1.537(3) .
C111 H111 1.0000 .
C112 H11A 0.9800 .
C112 H11B 0.9800 .
C112 H11C 0.9800 .
C113 H11D 0.9800 .
C113 H11E 0.9800 .
C113 H11F 0.9800 .
C131 C132 1.515(3) .
C131 C133 1.523(3) .
C131 H131 1.0000 .
C132 H13A 0.9800 .
C132 H13B 0.9800 .
C132 H13C 0.9800 .
C133 H13D 0.9800 .
C133 H13E 0.9800 .
C133 H13F 0.9800 .
C171 C172 1.526(3) .
C171 C173 1.534(3) .
C171 H171 1.0000 .
C172 H17A 0.9800 .
C172 H17B 0.9800 .
C172 H17C 0.9800 .
C173 H17D 0.9800 .
C173 H17E 0.9800 .
C173 H17F 0.9800 .
C221 C212 1.532(4) .
C221 C213 1.532(4) .
C221 H221 1.0000 .
C212 H21A 0.9800 .
C212 H21B 0.9800 .
C212 H21C 0.9800 .
C213 H21D 0.9800 .
C213 H21E 0.9800 .
C213 H21F 0.9800 .
C251 C25A 1.380(8) .
C251 C253 1.471(4) .
C251 C252 1.618(6) .
C251 H25A 1.0000 .
C251 H25B 1.0000 .
C252 H25C 0.9800 .
C252 H25D 0.9800 .
C252 H25E 0.9800 .
C25A H25F 0.9800 .
C25A H25G 0.9800 .
C25A H25H 0.9800 .
C253 H25I 0.9800 .
C253 H25J 0.9800 .
C253 H25K 0.9800 .
C271 C273 1.516(4) .
C271 C272 1.524(3) .
C271 H271 1.0000 .
C272 H27A 0.9800 .
C272 H27B 0.9800 .
C272 H27C 0.9800 .
C273 H27D 0.9800 .
C273 H27E 0.9800 .
C273 H27F 0.9800 .
C201 C206 1.378(4) .
C201 C202 1.389(4) .
C201 H201 0.9500 .
C202 C203 1.362(4) .
C202 H202 0.9500 .
C203 C204 1.369(4) .
C203 H203 0.9500 .
C204 C205 1.375(4) .
C204 H204 0.9500 .
C205 C206 1.360(4) .
C205 H205 0.9500 .
C206 H206 0.9500 .
C311 C313 1.519(3) .
C311 C312 1.521(3) .
C311 H311 1.0000 .
C312 H31A 0.9800 .
C312 H31B 0.9800 .
C312 H31C 0.9800 .
C313 H31D 0.9800 .
C313 H31E 0.9800 .
C313 H31F 0.9800 .
