#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:32:49 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180144 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/41/7104114.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_7104114
loop_
_publ_author_name
'Jones, Cameron'
'Stasch, Andreas'
'Woodul, William D'
_publ_section_title
;
 Gallyl lanthanide complexes containing unsupported Ln-Ga (Ln = Sm, Eu,
 Yb or Tm) bonds.
;
_journal_issue                   1
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              113
_journal_page_last               115
_journal_paper_doi               10.1039/b817933f
_journal_volume                  34
_journal_year                    2008
_chemical_formula_sum            'C62 H98 Ga N6 O Tm'
_chemical_formula_weight         1182.11
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.45(3)
_cell_angle_beta                 99.45(3)
_cell_angle_gamma                90.31(3)
_cell_formula_units_Z            4
_cell_length_a                   16.791(3)
_cell_length_b                   19.556(4)
_cell_length_c                   20.300(4)
_cell_measurement_temperature    123(2)
_cell_volume                     6575(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker X8 CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0715
_diffrn_reflns_av_sigmaI/netI    0.0890
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            71431
_diffrn_reflns_theta_full        25.06
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         1.04
_exptl_absorpt_coefficient_mu    1.790
_exptl_absorpt_correction_T_max  0.841
_exptl_absorpt_correction_T_min  0.491
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Scheldrick, 1997)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.194
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2480
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.823
_refine_diff_density_min         -2.971
_refine_diff_density_rms         0.175
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1318
_refine_ls_number_reflns         22752
_refine_ls_number_restraints     150
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.1273
_refine_ls_R_factor_gt           0.0853
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0835P)²+91.2001P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2011
_refine_ls_wR_factor_ref         0.2228
_reflns_number_gt                15622
_reflns_number_total             22752
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b817933f.txt
_cod_data_source_block           compound8
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7104114
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Tm1 Tm 0.82992(3) 0.47798(2) 0.29773(2) 0.03068(15) Uani 1 1 d . . .
Ga1 Ga 0.69071(7) 0.38947(6) 0.24039(6) 0.0325(3) Uani 1 1 d . . .
O1 O 0.6295(10) 0.0114(9) 0.1389(8) 0.055(4) Uiso 0.50 1 d PD . .
N1 N 0.5783(5) 0.3890(5) 0.2462(5) 0.039(2) Uani 1 1 d . . .
C1 C 0.5368(7) 0.3367(7) 0.2073(7) 0.050(3) Uani 1 1 d . . .
H1 H 0.4801 0.3302 0.2032 0.060 Uiso 1 1 calc R . .
Tm2 Tm 0.32964(3) 0.02045(2) 0.29934(3) 0.03154(15) Uani 1 1 d . . .
Ga2 Ga 0.19185(7) 0.10874(6) 0.24255(6) 0.0327(3) Uani 1 1 d . . .
O2 O 1.1260(14) 0.4810(12) 0.1344(12) 0.091(7) Uiso 0.50 1 d PD . .
N2 N 0.6655(5) 0.3106(4) 0.1852(5) 0.039(2) Uani 1 1 d . . .
C2 C 0.5839(7) 0.2962(7) 0.1761(6) 0.050(3) Uani 1 1 d . . .
H2 H 0.5616 0.2590 0.1486 0.060 Uiso 1 1 calc R . .
O3 O 0.566(3) 0.7934(15) 0.1637(15) 0.206(19) Uiso 0.50 1 d PD . .
N3 N 0.8007(6) 0.5840(5) 0.2765(6) 0.050(3) Uani 1 1 d . . .
C3 C 0.5301(6) 0.4378(6) 0.2741(6) 0.038(3) Uani 1 1 d . . .
O4 O 0.064(3) -0.2708(18) 0.1485(17) 0.214(17) Uiso 0.50 1 d PDU . .
N4 N 0.7927(5) 0.4988(4) 0.3934(4) 0.033(2) Uani 1 1 d . . .
C4 C 0.5258(7) 0.4366(5) 0.3421(7) 0.042(3) Uani 1 1 d . . .
N5 N 0.9741(6) 0.5060(5) 0.3378(5) 0.040(2) Uani 1 1 d . . .
C5 C 0.4730(8) 0.4841(7) 0.3656(7) 0.055(4) Uani 1 1 d . . .
H5 H 0.4682 0.4840 0.4116 0.066 Uiso 1 1 calc R . .
N6 N 0.9155(6) 0.3999(5) 0.2402(6) 0.057(3) Uani 1 1 d . . .
C6 C 0.4292(9) 0.5296(7) 0.3246(10) 0.077(5) Uani 1 1 d . . .
H6 H 0.3951 0.5612 0.3421 0.092 Uiso 1 1 calc R . .
N7 N 0.0804(5) 0.1084(4) 0.2493(5) 0.036(2) Uani 1 1 d . . .
C7 C 0.4345(10) 0.5299(8) 0.2562(10) 0.088(6) Uani 1 1 d . . .
H7 H 0.4033 0.5617 0.2278 0.106 Uiso 1 1 calc R . .
N8 N 0.1656(5) 0.1867(4) 0.1855(5) 0.033(2) Uani 1 1 d . . .
C8 C 0.4825(8) 0.4862(7) 0.2299(8) 0.065(4) Uani 1 1 d . . .
N9 N 0.2925(5) 0.0020(4) 0.3944(4) 0.031(2) Uani 1 1 d . . .
C9 C 0.5760(7) 0.3875(6) 0.3892(6) 0.041(3) Uani 1 1 d . . .
H9 H 0.6312 0.3871 0.3769 0.050 Uiso 1 1 calc R . .
N10 N 0.2969(6) -0.0848(5) 0.2806(5) 0.044(2) Uani 1 1 d . . .
C10 C 0.5422(8) 0.3143(6) 0.3785(7) 0.056(4) Uani 1 1 d . . .
H10A H 0.5780 0.2827 0.4064 0.084 Uiso 1 1 calc R . .
H10B H 0.5390 0.3012 0.3314 0.084 Uiso 1 1 calc R . .
H10C H 0.4882 0.3123 0.3908 0.084 Uiso 1 1 calc R . .
N11 N 0.4737(5) -0.0073(5) 0.3383(5) 0.035(2) Uani 1 1 d . . .
C11 C 0.5863(9) 0.4059(8) 0.4626(7) 0.067(4) Uani 1 1 d . . .
H11A H 0.5333 0.4069 0.4769 0.100 Uiso 1 1 calc R . .
H11B H 0.6119 0.4511 0.4700 0.100 Uiso 1 1 calc R . .
H11C H 0.6203 0.3718 0.4885 0.100 Uiso 1 1 calc R . .
N12 N 0.4148(6) 0.0954(5) 0.2389(6) 0.051(3) Uani 1 1 d . . .
C12 C 0.4938(10) 0.4922(10) 0.1595(9) 0.088(5) Uani 1 1 d DU . .
H12 H 0.5339 0.4578 0.1491 0.106 Uiso 1 1 calc R . .
C13 C 0.4181(11) 0.4870(11) 0.1098(9) 0.113(8) Uani 1 1 d D . .
H13A H 0.3720 0.4996 0.1312 0.169 Uiso 1 1 calc R . .
H13B H 0.4111 0.4399 0.0928 0.169 Uiso 1 1 calc R . .
H13C H 0.4215 0.5180 0.0727 0.169 Uiso 1 1 calc R . .
C14 C 0.5213(19) 0.5632(11) 0.1459(16) 0.188(13) Uani 1 1 d DU . .
H14A H 0.5611 0.5608 0.1156 0.282 Uiso 1 1 calc R . .
H14B H 0.5460 0.5852 0.1879 0.282 Uiso 1 1 calc R . .
H14C H 0.4748 0.5900 0.1252 0.282 Uiso 1 1 calc R . .
C15 C 0.7146(7) 0.2706(6) 0.1477(5) 0.035(3) Uani 1 1 d . . .
C16 C 0.7589(7) 0.2149(5) 0.1770(6) 0.037(3) Uani 1 1 d . . .
C17 C 0.8076(8) 0.1777(7) 0.1406(7) 0.050(3) Uani 1 1 d . . .
H17 H 0.8372 0.1400 0.1610 0.060 Uiso 1 1 calc R . .
C18 C 0.8137(9) 0.1943(8) 0.0762(7) 0.065(4) Uani 1 1 d . . .
H18 H 0.8470 0.1687 0.0517 0.078 Uiso 1 1 calc R . .
C19 C 0.7699(10) 0.2492(7) 0.0482(7) 0.063(4) Uani 1 1 d . . .
H19 H 0.7731 0.2605 0.0033 0.075 Uiso 1 1 calc R . .
C20 C 0.7216(9) 0.2888(7) 0.0822(7) 0.060(4) Uani 1 1 d . . .
C21 C 0.7517(8) 0.1940(7) 0.2487(7) 0.057(4) Uani 1 1 d . . .
H21 H 0.7463 0.2374 0.2740 0.069 Uiso 1 1 calc R . .
C22 C 0.6766(11) 0.1527(10) 0.2515(9) 0.091(5) Uani 1 1 d U . .
H22A H 0.6290 0.1796 0.2334 0.137 Uiso 1 1 calc R . .
H22B H 0.6742 0.1409 0.2980 0.137 Uiso 1 1 calc R . .
H22C H 0.6776 0.1108 0.2250 0.137 Uiso 1 1 calc R . .
C23 C 0.8268(7) 0.1571(6) 0.2861(6) 0.044(3) Uani 1 1 d . . .
H23A H 0.8330 0.1131 0.2642 0.066 Uiso 1 1 calc R . .
H23B H 0.8200 0.1494 0.3325 0.066 Uiso 1 1 calc R . .
H23C H 0.8749 0.1854 0.2853 0.066 Uiso 1 1 calc R . .
C24 C 0.6727(13) 0.3501(9) 0.0477(8) 0.092(6) Uani 1 1 d . . .
H24 H 0.6577 0.3809 0.0832 0.110 Uiso 1 1 calc R . .
C25 C 0.5944(12) 0.3247(10) 0.0032(10) 0.095(6) Uani 1 1 d U . .
H25A H 0.6076 0.2894 -0.0277 0.143 Uiso 1 1 calc R . .
H25B H 0.5681 0.3631 -0.0222 0.143 Uiso 1 1 calc R . .
H25C H 0.5579 0.3055 0.0314 0.143 Uiso 1 1 calc R . .
C26 C 0.7248(11) 0.3917(9) 0.0055(9) 0.090(5) Uani 1 1 d U . .
H26A H 0.7743 0.4074 0.0342 0.136 Uiso 1 1 calc R . .
H26B H 0.6942 0.4312 -0.0138 0.136 Uiso 1 1 calc R . .
H26C H 0.7388 0.3626 -0.0303 0.136 Uiso 1 1 calc R . .
C27 C 0.7284(7) 0.5728(5) 0.3057(6) 0.043(3) Uani 1 1 d . . .
H27 H 0.6801 0.5945 0.2855 0.052 Uiso 1 1 calc R . .
C28 C 0.7252(6) 0.5337(5) 0.3594(6) 0.035(3) Uani 1 1 d . . .
H28 H 0.6752 0.5294 0.3752 0.042 Uiso 1 1 calc R . .
C29 C 0.8104(8) 0.6460(5) 0.2441(6) 0.046(3) Uani 1 1 d . . .
C30 C 0.8119(8) 0.6460(7) 0.1741(7) 0.054(3) Uani 1 1 d . . .
C31 C 0.8214(8) 0.7074(7) 0.1430(8) 0.062(4) Uani 1 1 d . . .
H31 H 0.8230 0.7073 0.0964 0.075 Uiso 1 1 calc R . .
C32 C 0.8286(12) 0.7680(8) 0.1767(9) 0.088(6) Uani 1 1 d . . .
H32 H 0.8308 0.8098 0.1536 0.106 Uiso 1 1 calc R . .
C33 C 0.8325(13) 0.7679(8) 0.2462(11) 0.098(6) Uani 1 1 d . . .
H33 H 0.8413 0.8096 0.2707 0.117 Uiso 1 1 calc R . .
C34 C 0.8235(11) 0.7066(7) 0.2799(8) 0.071(4) Uani 1 1 d . . .
C35 C 0.8040(11) 0.5801(8) 0.1345(8) 0.079(5) Uani 1 1 d D . .
H35 H 0.8065 0.5408 0.1660 0.094 Uiso 1 1 calc R . .
C36 C 0.7267(14) 0.5758(17) 0.0859(14) 0.180(12) Uani 1 1 d DU . .
H36A H 0.7201 0.6175 0.0591 0.270 Uiso 1 1 calc R . .
H36B H 0.6813 0.5710 0.1103 0.270 Uiso 1 1 calc R . .
H36C H 0.7281 0.5361 0.0564 0.270 Uiso 1 1 calc R . .
C37 C 0.8702(13) 0.5731(14) 0.0936(12) 0.148(10) Uani 1 1 d DU . .
H37A H 0.8814 0.5246 0.0875 0.221 Uiso 1 1 calc R . .
H37B H 0.9190 0.5961 0.1167 0.221 Uiso 1 1 calc R . .
H37C H 0.8534 0.5942 0.0499 0.221 Uiso 1 1 calc R . .
C38 C 0.8282(11) 0.7089(9) 0.3539(9) 0.081(5) Uani 1 1 d U . .
H38 H 0.8320 0.6605 0.3695 0.097 Uiso 1 1 calc R . .
C39 C 0.7507(13) 0.7371(11) 0.3711(10) 0.106(6) Uani 1 1 d U . .
H39A H 0.7402 0.7820 0.3506 0.159 Uiso 1 1 calc R . .
H39B H 0.7555 0.7417 0.4198 0.159 Uiso 1 1 calc R . .
H39C H 0.7060 0.7059 0.3544 0.159 Uiso 1 1 calc R . .
C40 C 0.9050(13) 0.7458(11) 0.3888(11) 0.110(7) Uani 1 1 d U . .
H40A H 0.9022 0.7944 0.3771 0.165 Uiso 1 1 calc R . .
H40B H 0.9524 0.7254 0.3742 0.165 Uiso 1 1 calc R . .
H40C H 0.9092 0.7412 0.4373 0.165 Uiso 1 1 calc R . .
C41 C 0.7922(6) 0.4789(5) 0.4604(6) 0.034(3) Uani 1 1 d . . .
C42 C 0.8191(7) 0.4140(5) 0.4821(6) 0.037(3) Uani 1 1 d . . .
C43 C 0.8116(8) 0.3937(6) 0.5461(7) 0.049(3) Uani 1 1 d . . .
H43 H 0.8293 0.3493 0.5602 0.059 Uiso 1 1 calc R . .
C44 C 0.7796(7) 0.4351(7) 0.5901(6) 0.049(3) Uani 1 1 d . . .
H44 H 0.7720 0.4192 0.6328 0.059 Uiso 1 1 calc R . .
C45 C 0.7590(7) 0.5010(7) 0.5696(7) 0.053(4) Uani 1 1 d . . .
H45 H 0.7398 0.5315 0.6000 0.064 Uiso 1 1 calc R . .
C46 C 0.7656(6) 0.5242(6) 0.5051(6) 0.038(3) Uani 1 1 d . . .
C47 C 0.8543(7) 0.3629(5) 0.4377(6) 0.041(3) Uani 1 1 d . . .
H47 H 0.8661 0.3882 0.3978 0.049 Uiso 1 1 calc R . .
C48 C 0.7932(8) 0.3068(6) 0.4129(7) 0.050(3) Uani 1 1 d . . .
H48A H 0.7727 0.2867 0.4509 0.076 Uiso 1 1 calc R . .
H48B H 0.8193 0.2713 0.3898 0.076 Uiso 1 1 calc R . .
H48C H 0.7483 0.3263 0.3820 0.076 Uiso 1 1 calc R . .
C49 C 0.9337(8) 0.3309(6) 0.4719(6) 0.049(3) Uani 1 1 d . . .
H49A H 0.9708 0.3671 0.4916 0.074 Uiso 1 1 calc R . .
H49B H 0.9582 0.3052 0.4388 0.074 Uiso 1 1 calc R . .
H49C H 0.9226 0.2999 0.5070 0.074 Uiso 1 1 calc R . .
C50 C 0.7510(7) 0.5994(6) 0.4923(7) 0.044(3) Uani 1 1 d . . .
H50 H 0.7603 0.6088 0.4458 0.053 Uiso 1 1 calc R . .
C51 C 0.6622(8) 0.6208(7) 0.4969(8) 0.063(4) Uani 1 1 d . . .
H51A H 0.6247 0.5963 0.4625 0.095 Uiso 1 1 calc R . .
H51B H 0.6563 0.6702 0.4900 0.095 Uiso 1 1 calc R . .
H51C H 0.6500 0.6092 0.5411 0.095 Uiso 1 1 calc R . .
C52 C 0.8118(8) 0.6425(6) 0.5402(7) 0.057(4) Uani 1 1 d . . .
H52A H 0.8033 0.6349 0.5862 0.085 Uiso 1 1 calc R . .
H52B H 0.8041 0.6910 0.5293 0.085 Uiso 1 1 calc R . .
H52C H 0.8668 0.6291 0.5356 0.085 Uiso 1 1 calc R . .
C53 C 0.9911(8) 0.5105(7) 0.4109(6) 0.051(3) Uani 1 1 d . . .
H53A H 0.9725 0.4685 0.4299 0.077 Uiso 1 1 calc R . .
H53B H 0.9628 0.5498 0.4261 0.077 Uiso 1 1 calc R . .
H53C H 1.0493 0.5160 0.4257 0.077 Uiso 1 1 calc R . .
C54 C 0.9920(8) 0.5737(7) 0.3119(8) 0.063(4) Uani 1 1 d . . .
H54A H 1.0493 0.5845 0.3258 0.095 Uiso 1 1 calc R . .
H54B H 0.9592 0.6085 0.3296 0.095 Uiso 1 1 calc R . .
H54C H 0.9792 0.5730 0.2630 0.095 Uiso 1 1 calc R . .
C55 C 1.0285(8) 0.4553(8) 0.3150(7) 0.059(4) Uani 1 1 d . . .
H55A H 1.0341 0.4159 0.3456 0.071 Uiso 1 1 calc R . .
H55B H 1.0826 0.4761 0.3163 0.071 Uiso 1 1 calc R . .
C56 C 0.9976(8) 0.4310(8) 0.2462(8) 0.070(5) Uani 1 1 d . . .
H56A H 1.0353 0.3968 0.2328 0.084 Uiso 1 1 calc R . .
H56B H 0.9957 0.4700 0.2151 0.084 Uiso 1 1 calc R . .
C57 C 0.8839(10) 0.3915(8) 0.1666(7) 0.069(4) Uani 1 1 d . . .
H57A H 0.9139 0.3552 0.1481 0.104 Uiso 1 1 calc R . .
H57B H 0.8908 0.4346 0.1438 0.104 Uiso 1 1 calc R . .
H57C H 0.8265 0.3793 0.1602 0.104 Uiso 1 1 calc R . .
C58 C 0.9162(9) 0.3304(7) 0.2703(7) 0.058(4) Uani 1 1 d . . .
H58A H 0.9444 0.2986 0.2447 0.087 Uiso 1 1 calc R . .
H58B H 0.8606 0.3145 0.2693 0.087 Uiso 1 1 calc R . .
H58C H 0.9441 0.3325 0.3166 0.087 Uiso 1 1 calc R . .
C59 C 0.0385(7) 0.1587(7) 0.2100(6) 0.050(3) Uani 1 1 d . . .
H59 H -0.0183 0.1638 0.2062 0.060 Uiso 1 1 calc R . .
C60 C 0.0844(8) 0.2006(7) 0.1772(7) 0.055(3) Uani 1 1 d . . .
H60 H 0.0613 0.2371 0.1502 0.066 Uiso 1 1 calc R . .
C61 C 0.0307(7) 0.0599(6) 0.2776(7) 0.045(3) Uani 1 1 d . . .
C62 C -0.0118(9) 0.0091(8) 0.2367(8) 0.071(5) Uani 1 1 d . . .
C63 C -0.0625(9) -0.0338(8) 0.2656(10) 0.087(6) Uani 1 1 d . . .
H63 H -0.0927 -0.0678 0.2384 0.105 Uiso 1 1 calc R . .
C64 C -0.0707(10) -0.0296(7) 0.3299(10) 0.083(6) Uani 1 1 d . . .
H64 H -0.1079 -0.0586 0.3471 0.099 Uiso 1 1 calc R . .
C65 C -0.0254(8) 0.0167(6) 0.3706(8) 0.055(4) Uani 1 1 d . . .
H65 H -0.0289 0.0177 0.4168 0.066 Uiso 1 1 calc R . .
C66 C 0.0268(7) 0.0631(5) 0.3457(6) 0.040(3) Uani 1 1 d . . .
C67 C 0.0004(12) -0.0032(10) 0.1641(10) 0.092(5) Uani 1 1 d U . .
H67 H 0.0463 0.0258 0.1545 0.111 Uiso 1 1 calc R . .
C68 C -0.0731(14) 0.0132(12) 0.1162(10) 0.128(9) Uani 1 1 d . . .
H68A H -0.1206 -0.0057 0.1322 0.191 Uiso 1 1 calc R . .
H68B H -0.0691 -0.0067 0.0725 0.191 Uiso 1 1 calc R . .
H68C H -0.0784 0.0630 0.1123 0.191 Uiso 1 1 calc R . .
C69 C 0.0212(13) -0.0812(11) 0.1555(11) 0.114(7) Uani 1 1 d U . .
H69A H -0.0280 -0.1088 0.1532 0.170 Uiso 1 1 calc R . .
H69B H 0.0608 -0.0956 0.1937 0.170 Uiso 1 1 calc R . .
H69C H 0.0437 -0.0874 0.1143 0.170 Uiso 1 1 calc R . .
C70 C 0.0765(7) 0.1140(6) 0.3917(6) 0.043(3) Uani 1 1 d . . .
H70 H 0.1312 0.1154 0.3783 0.052 Uiso 1 1 calc R . .
C71 C 0.0412(8) 0.1868(6) 0.3809(7) 0.055(3) Uani 1 1 d . . .
H71A H -0.0149 0.1867 0.3885 0.082 Uiso 1 1 calc R . .
H71B H 0.0432 0.2012 0.3350 0.082 Uiso 1 1 calc R . .
H71C H 0.0731 0.2188 0.4123 0.082 Uiso 1 1 calc R . .
C72 C 0.0895(9) 0.0974(8) 0.4657(7) 0.063(4) Uani 1 1 d . . .
H72A H 0.0382 0.1015 0.4825 0.095 Uiso 1 1 calc R . .
H72B H 0.1290 0.1294 0.4900 0.095 Uiso 1 1 calc R . .
H72C H 0.1096 0.0506 0.4723 0.095 Uiso 1 1 calc R . .
C73 C 0.2156(6) 0.2265(6) 0.1491(5) 0.036(3) Uani 1 1 d . . .
C74 C 0.2588(7) 0.2820(6) 0.1792(6) 0.037(3) Uani 1 1 d . . .
C75 C 0.3087(7) 0.3194(6) 0.1424(7) 0.049(3) Uani 1 1 d . . .
H75 H 0.3387 0.3575 0.1627 0.059 Uiso 1 1 calc R . .
C76 C 0.3144(9) 0.3019(7) 0.0783(7) 0.059(4) Uani 1 1 d . . .
H76 H 0.3484 0.3271 0.0541 0.071 Uiso 1 1 calc R . .
C77 C 0.2703(9) 0.2472(7) 0.0493(7) 0.062(4) Uani 1 1 d . . .
H77 H 0.2733 0.2355 0.0042 0.075 Uiso 1 1 calc R . .
C78 C 0.2216(8) 0.2086(7) 0.0835(7) 0.054(3) Uani 1 1 d . . .
C79 C 0.2540(6) 0.3034(7) 0.2510(7) 0.061(4) Uani 1 1 d D . .
H79 H 0.2502 0.2599 0.2758 0.073 Uiso 1 1 calc R . .
C80 C 0.3270(6) 0.3404(6) 0.2877(6) 0.046(3) Uani 1 1 d D . .
H80A H 0.3248 0.3886 0.2750 0.069 Uiso 1 1 calc R . .
H80B H 0.3759 0.3197 0.2761 0.069 Uiso 1 1 calc R . .
H80C H 0.3277 0.3368 0.3359 0.069 Uiso 1 1 calc R . .
C81 C 0.1781(8) 0.3412(9) 0.2558(9) 0.088(5) Uani 1 1 d DU . .
H81A H 0.1779 0.3844 0.2316 0.133 Uiso 1 1 calc R . .
H81B H 0.1752 0.3507 0.3028 0.133 Uiso 1 1 calc R . .
H81C H 0.1315 0.3134 0.2360 0.133 Uiso 1 1 calc R . .
C82 C 0.1750(14) 0.1464(9) 0.0502(8) 0.093(6) Uani 1 1 d . . .
H82 H 0.1615 0.1157 0.0861 0.112 Uiso 1 1 calc R . .
C83 C 0.2242(12) 0.1053(9) 0.0061(8) 0.089(6) Uani 1 1 d . . .
H83A H 0.2259 0.1302 -0.0354 0.134 Uiso 1 1 calc R . .
H83B H 0.1987 0.0605 -0.0044 0.134 Uiso 1 1 calc R . .
H83C H 0.2793 0.0992 0.0300 0.134 Uiso 1 1 calc R . .
C84 C 0.0944(11) 0.1706(11) 0.0072(10) 0.100(7) Uani 1 1 d . . .
H84A H 0.0574 0.1863 0.0366 0.150 Uiso 1 1 calc R . .
H84B H 0.0696 0.1324 -0.0206 0.150 Uiso 1 1 calc R . .
H84C H 0.1057 0.2083 -0.0216 0.150 Uiso 1 1 calc R . .
C85 C 0.2236(7) -0.0337(5) 0.3625(6) 0.037(3) Uani 1 1 d . . .
H85 H 0.1746 -0.0294 0.3797 0.044 Uiso 1 1 calc R . .
C86 C 0.2249(7) -0.0739(5) 0.3081(6) 0.041(3) Uani 1 1 d . . .
H86 H 0.1762 -0.0956 0.2876 0.049 Uiso 1 1 calc R . .
C87 C 0.2929(6) 0.0226(5) 0.4617(6) 0.034(3) Uani 1 1 d . . .
C88 C 0.2657(6) -0.0213(6) 0.5100(6) 0.038(3) Uani 1 1 d . . .
C89 C 0.2602(7) 0.0043(7) 0.5716(6) 0.047(3) Uani 1 1 d . . .
H89 H 0.2398 -0.0248 0.6024 0.057 Uiso 1 1 calc R . .
C90 C 0.2825(7) 0.0695(7) 0.5917(6) 0.047(3) Uani 1 1 d . . .
H90 H 0.2763 0.0858 0.6347 0.057 Uiso 1 1 calc R . .
C91 C 0.3144(7) 0.1110(6) 0.5477(6) 0.045(3) Uani 1 1 d . . .
H91 H 0.3320 0.1559 0.5613 0.054 Uiso 1 1 calc R . .
C92 C 0.3212(6) 0.0880(5) 0.4834(5) 0.032(3) Uani 1 1 d . . .
C93 C 0.2497(7) -0.0968(6) 0.4967(7) 0.046(3) Uani 1 1 d . . .
H93 H 0.2575 -0.1063 0.4497 0.055 Uiso 1 1 calc R . .
C94 C 0.3104(8) -0.1405(7) 0.5422(7) 0.054(3) Uani 1 1 d . . .
H94A H 0.3654 -0.1266 0.5377 0.082 Uiso 1 1 calc R . .
H94B H 0.3020 -0.1888 0.5295 0.082 Uiso 1 1 calc R . .
H94C H 0.3027 -0.1341 0.5887 0.082 Uiso 1 1 calc R . .
C95 C 0.1614(8) -0.1173(7) 0.5019(7) 0.055(3) Uani 1 1 d . . .
H95A H 0.1536 -0.1143 0.5487 0.083 Uiso 1 1 calc R . .
H95B H 0.1509 -0.1643 0.4855 0.083 Uiso 1 1 calc R . .
H95C H 0.1240 -0.0862 0.4749 0.083 Uiso 1 1 calc R . .
C96 C 0.3581(7) 0.1376(5) 0.4381(6) 0.037(3) Uani 1 1 d . . .
H96 H 0.3698 0.1110 0.3986 0.045 Uiso 1 1 calc R . .
C97 C 0.4359(8) 0.1700(6) 0.4718(6) 0.046(3) Uani 1 1 d . . .
H97A H 0.4628 0.1923 0.4383 0.070 Uiso 1 1 calc R . .
H97B H 0.4713 0.1347 0.4945 0.070 Uiso 1 1 calc R . .
H97C H 0.4244 0.2040 0.5046 0.070 Uiso 1 1 calc R . .
C98 C 0.2969(8) 0.1934(6) 0.4125(6) 0.050(3) Uani 1 1 d . . .
H98A H 0.2821 0.2187 0.4505 0.075 Uiso 1 1 calc R . .
H98B H 0.2485 0.1722 0.3867 0.075 Uiso 1 1 calc R . .
H98C H 0.3211 0.2249 0.3840 0.075 Uiso 1 1 calc R . .
C99 C 0.3059(8) -0.1479(6) 0.2441(8) 0.057(4) Uani 1 1 d . . .
C100 C 0.3119(9) -0.1487(7) 0.1789(8) 0.060(4) Uani 1 1 d . . .
C101 C 0.3204(9) -0.2121(8) 0.1478(8) 0.068(4) Uani 1 1 d . . .
H101 H 0.3243 -0.2129 0.1017 0.082 Uiso 1 1 calc R . .
C102 C 0.3232(13) -0.2717(9) 0.1808(9) 0.097(6) Uani 1 1 d . . .
H102 H 0.3260 -0.3143 0.1584 0.116 Uiso 1 1 calc R . .
C103 C 0.3218(11) -0.2685(9) 0.2475(9) 0.088(5) Uani 1 1 d U . .
H103 H 0.3270 -0.3103 0.2714 0.105 Uiso 1 1 calc R . .
C104 C 0.3133(13) -0.2083(7) 0.2840(9) 0.088(6) Uani 1 1 d . . .
C105 C 0.3110(10) -0.0831(7) 0.1410(8) 0.079(5) Uani 1 1 d D . .
H105 H 0.3272 -0.0455 0.1743 0.095 Uiso 1 1 calc R . .
C106 C 0.3673(13) -0.0804(12) 0.0908(10) 0.126(8) Uani 1 1 d DU . .
H10D H 0.3455 -0.1088 0.0520 0.189 Uiso 1 1 calc R . .
H10E H 0.4203 -0.0977 0.1110 0.189 Uiso 1 1 calc R . .
H10F H 0.3728 -0.0331 0.0767 0.189 Uiso 1 1 calc R . .
C107 C 0.2273(13) -0.0684(14) 0.1067(13) 0.153(10) Uani 1 1 d DU . .
H10G H 0.1885 -0.0825 0.1352 0.230 Uiso 1 1 calc R . .
H10H H 0.2165 -0.0937 0.0643 0.230 Uiso 1 1 calc R . .
H10I H 0.2219 -0.0192 0.0981 0.230 Uiso 1 1 calc R . .
C108 C 0.3134(13) -0.2102(11) 0.3580(10) 0.100(6) Uani 1 1 d U . .
H108 H 0.3202 -0.1620 0.3748 0.120 Uiso 1 1 calc R . .
C109 C 0.3845(14) -0.2507(11) 0.3947(11) 0.122(7) Uani 1 1 d U . .
H10J H 0.3676 -0.2982 0.3997 0.183 Uiso 1 1 calc R . .
H10K H 0.4024 -0.2302 0.4389 0.183 Uiso 1 1 calc R . .
H10L H 0.4291 -0.2497 0.3690 0.183 Uiso 1 1 calc R . .
C110 C 0.2316(14) -0.2350(11) 0.3710(11) 0.119(7) Uani 1 1 d U . .
H11D H 0.2300 -0.2325 0.4190 0.179 Uiso 1 1 calc R . .
H11E H 0.2229 -0.2824 0.3554 0.179 Uiso 1 1 calc R . .
H11F H 0.1892 -0.2061 0.3469 0.179 Uiso 1 1 calc R . .
C111 C 0.4929(8) -0.0100(6) 0.4119(6) 0.049(3) Uani 1 1 d . . .
H11G H 0.5508 -0.0180 0.4255 0.073 Uiso 1 1 calc R . .
H11H H 0.4622 -0.0473 0.4281 0.073 Uiso 1 1 calc R . .
H11I H 0.4784 0.0335 0.4310 0.073 Uiso 1 1 calc R . .
C112 C 0.4880(8) -0.0776(7) 0.3139(8) 0.063(4) Uani 1 1 d . . .
H11J H 0.5443 -0.0902 0.3293 0.095 Uiso 1 1 calc R . .
H11K H 0.4768 -0.0786 0.2650 0.095 Uiso 1 1 calc R . .
H11L H 0.4521 -0.1100 0.3314 0.095 Uiso 1 1 calc R . .
C113 C 0.5286(7) 0.0426(7) 0.3131(7) 0.055(4) Uani 1 1 d . . .
H11M H 0.5354 0.0834 0.3427 0.066 Uiso 1 1 calc R . .
H11N H 0.5823 0.0216 0.3141 0.066 Uiso 1 1 calc R . .
C114 C 0.4963(8) 0.0638(8) 0.2441(8) 0.066(4) Uani 1 1 d . . .
H11O H 0.4928 0.0234 0.2141 0.079 Uiso 1 1 calc R . .
H11P H 0.5340 0.0971 0.2291 0.079 Uiso 1 1 calc R . .
C115 C 0.4202(9) 0.1648(7) 0.2706(7) 0.062(4) Uani 1 1 d . . .
H11Q H 0.4458 0.1614 0.3174 0.093 Uiso 1 1 calc R . .
H11R H 0.3659 0.1836 0.2682 0.093 Uiso 1 1 calc R . .
H11S H 0.4525 0.1949 0.2469 0.093 Uiso 1 1 calc R . .
C116 C 0.3819(8) 0.1038(7) 0.1661(6) 0.055(3) Uani 1 1 d . . .
H11T H 0.4188 0.1324 0.1454 0.082 Uiso 1 1 calc R . .
H11U H 0.3288 0.1255 0.1612 0.082 Uiso 1 1 calc R . .
H11V H 0.3765 0.0588 0.1441 0.082 Uiso 1 1 calc R . .
C117 C 0.557(2) 0.0930(19) 0.062(2) 0.106(13) Uiso 0.50 1 d PD . .
H11W H 0.5459 0.1139 0.1035 0.159 Uiso 0.50 1 calc PR . .
H11$ H 0.5088 0.0675 0.0405 0.159 Uiso 0.50 1 calc PR . .
H11 H 0.5696 0.1288 0.0318 0.159 Uiso 0.50 1 calc PR . .
C118 C 0.6267(19) 0.0450(16) 0.0770(12) 0.085(10) Uiso 0.50 1 d PD . .
H3 H 0.6230 0.0103 0.0408 0.102 Uiso 0.50 1 calc PR . .
H4 H 0.6775 0.0711 0.0776 0.102 Uiso 0.50 1 calc PR . .
C119 C 0.6984(14) -0.0305(14) 0.1539(12) 0.066(8) Uiso 0.50 1 d PD . .
H8 H 0.7475 -0.0030 0.1516 0.079 Uiso 0.50 1 calc PR . .
H13 H 0.6955 -0.0677 0.1202 0.079 Uiso 0.50 1 calc PR . .
C120 C 0.704(2) -0.0607(17) 0.2218(13) 0.079(9) Uiso 0.50 1 d PD . .
H12A H 0.6985 -0.0244 0.2543 0.119 Uiso 0.50 1 calc PR . .
H12B H 0.7567 -0.0828 0.2340 0.119 Uiso 0.50 1 calc PR . .
H12C H 0.6610 -0.0947 0.2217 0.119 Uiso 0.50 1 calc PR . .
C121 C 1.202(2) 0.557(2) 0.2192(16) 0.111(13) Uiso 0.50 1 d PD . .
H12D H 1.1630 0.5907 0.2310 0.166 Uiso 0.50 1 calc PR . .
H12E H 1.2560 0.5772 0.2271 0.166 Uiso 0.50 1 calc PR . .
H12F H 1.2004 0.5164 0.2468 0.166 Uiso 0.50 1 calc PR . .
C122 C 1.179(2) 0.5378(18) 0.1472(16) 0.121(15) Uiso 0.50 1 d PD . .
H12G H 1.1537 0.5777 0.1225 0.145 Uiso 0.50 1 calc PR . .
H12H H 1.2292 0.5274 0.1293 0.145 Uiso 0.50 1 calc PR . .
C123 C 1.122(3) 0.439(2) 0.0769(18) 0.144(19) Uiso 0.50 1 d PD . .
H12I H 1.1750 0.4165 0.0795 0.173 Uiso 0.50 1 calc PR . .
H12J H 1.1160 0.4696 0.0379 0.173 Uiso 0.50 1 calc PR . .
C124 C 1.059(2) 0.3839(18) 0.0607(19) 0.101(12) Uiso 0.50 1 d PD . .
H12K H 1.0517 0.3603 0.1018 0.152 Uiso 0.50 1 calc PR . .
H12L H 1.0763 0.3509 0.0294 0.152 Uiso 0.50 1 calc PR . .
H12M H 1.0077 0.4044 0.0404 0.152 Uiso 0.50 1 calc PR . .
C125 C 0.582(3) 0.740(2) 0.2103(18) 0.146(19) Uiso 0.50 1 d PD . .
H12N H 0.6408 0.7388 0.2273 0.175 Uiso 0.50 1 calc PR . .
H12O H 0.5665 0.6956 0.1876 0.175 Uiso 0.50 1 calc PR . .
C126 C 0.537(2) 0.7488(18) 0.2674(15) 0.094(11) Uiso 0.50 1 d PD . .
H12P H 0.5754 0.7622 0.3075 0.141 Uiso 0.50 1 calc PR . .
H12Q H 0.5110 0.7056 0.2756 0.141 Uiso 0.50 1 calc PR . .
H12R H 0.4966 0.7844 0.2568 0.141 Uiso 0.50 1 calc PR . .
C127 C 0.589(3) 0.781(3) 0.1006(17) 0.18(2) Uiso 0.50 1 d PD . .
H12S H 0.5771 0.7323 0.0875 0.212 Uiso 0.50 1 calc PR . .
H12T H 0.6475 0.7886 0.1038 0.212 Uiso 0.50 1 calc PR . .
C128 C 0.544(4) 0.826(3) 0.0483(17) 0.19(3) Uiso 0.50 1 d PD . .
H12U H 0.4903 0.8355 0.0586 0.288 Uiso 0.50 1 calc PR . .
H12V H 0.5395 0.8038 0.0045 0.288 Uiso 0.50 1 calc PR . .
H12W H 0.5740 0.8695 0.0477 0.288 Uiso 0.50 1 calc PR . .
C129 C 0.077(3) -0.295(2) 0.2147(18) 0.153(18) Uiso 0.50 1 d PDU . .
H10 H 0.1354 -0.3002 0.2306 0.184 Uiso 0.50 1 calc PR . .
H14 H 0.0513 -0.3410 0.2157 0.184 Uiso 0.50 1 calc PR . .
C130 C 0.042(3) -0.248(2) 0.2602(18) 0.137(17) Uiso 0.50 1 d PDU . .
H13D H 0.0453 -0.2006 0.2446 0.205 Uiso 0.50 1 calc PR . .
H13E H 0.0719 -0.2513 0.3056 0.205 Uiso 0.50 1 calc PR . .
H13F H -0.0150 -0.2597 0.2602 0.205 Uiso 0.50 1 calc PR . .
C131 C 0.089(3) -0.315(3) 0.100(2) 0.26(3) Uiso 0.50 1 d PDU . .
H13G H 0.0990 -0.3614 0.1198 0.307 Uiso 0.50 1 calc PR . .
H13H H 0.1408 -0.2981 0.0887 0.307 Uiso 0.50 1 calc PR . .
C132 C 0.027(4) -0.320(3) 0.039(2) 0.21(3) Uiso 0.50 1 d PDU . .
H13I H -0.0267 -0.3244 0.0514 0.312 Uiso 0.50 1 calc PR . .
H13J H 0.0377 -0.3596 0.0121 0.312 Uiso 0.50 1 calc PR . .
H13K H 0.0290 -0.2781 0.0125 0.312 Uiso 0.50 1 calc PR . .
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'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tm Tm -0.3139 5.2483 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Tm1 N4 85.1(4) . . ?
N3 Tm1 N5 92.2(4) . . ?
N4 Tm1 N5 94.4(3) . . ?
N3 Tm1 N6 128.3(4) . . ?
N4 Tm1 N6 142.9(4) . . ?
N5 Tm1 N6 71.4(3) . . ?
N3 Tm1 C27 34.7(4) . . ?
N4 Tm1 C27 61.1(4) . . ?
N5 Tm1 C27 116.8(3) . . ?
N6 Tm1 C27 156.0(4) . . ?
N3 Tm1 C28 62.4(4) . . ?
N4 Tm1 C28 33.3(4) . . ?
N5 Tm1 C28 117.4(3) . . ?
N6 Tm1 C28 167.5(3) . . ?
C27 Tm1 C28 30.5(4) . . ?
N3 Tm1 Ga1 109.6(3) . . ?
N4 Tm1 Ga1 97.6(2) . . ?
N5 Tm1 Ga1 155.9(2) . . ?
N6 Tm1 Ga1 86.7(2) . . ?
C27 Tm1 Ga1 87.3(3) . . ?
C28 Tm1 Ga1 82.9(2) . . ?
N2 Ga1 N1 84.8(4) . . ?
N2 Ga1 Tm1 141.0(3) . . ?
N1 Ga1 Tm1 134.2(3) . . ?
C119 O1 C118 111.9(19) . . ?
C1 N1 C3 116.5(9) . . ?
C1 N1 Ga1 111.8(7) . . ?
C3 N1 Ga1 130.9(8) . . ?
C2 C1 N1 114.5(10) . . ?
N10 Tm2 N9 83.7(3) . . ?
N10 Tm2 N11 92.8(3) . . ?
N9 Tm2 N11 94.9(3) . . ?
N10 Tm2 N12 128.7(4) . . ?
N9 Tm2 N12 144.2(4) . . ?
N11 Tm2 N12 71.6(3) . . ?
N10 Tm2 C86 33.8(4) . . ?
N9 Tm2 C86 60.8(3) . . ?
N11 Tm2 C86 117.3(3) . . ?
N12 Tm2 C86 154.8(4) . . ?
N10 Tm2 C85 61.2(4) . . ?
N9 Tm2 C85 33.0(3) . . ?
N11 Tm2 C85 117.6(3) . . ?
N12 Tm2 C85 167.8(3) . . ?
C86 Tm2 C85 30.4(3) . . ?
N10 Tm2 Ga2 109.5(3) . . ?
N9 Tm2 Ga2 97.3(2) . . ?
N11 Tm2 Ga2 155.6(2) . . ?
N12 Tm2 Ga2 86.3(2) . . ?
C86 Tm2 Ga2 87.1(3) . . ?
C85 Tm2 Ga2 83.0(2) . . ?
N7 Ga2 N8 84.9(4) . . ?
N7 Ga2 Tm2 133.3(3) . . ?
N8 Ga2 Tm2 141.8(3) . . ?
C123 O2 C122 123(2) . . ?
C2 N2 C15 117.7(9) . . ?
C2 N2 Ga1 110.9(7) . . ?
C15 N2 Ga1 130.9(7) . . ?
C1 C2 N2 117.9(11) . . ?
C125 O3 C127 115.1(10) . . ?
C29 N3 C27 119.3(10) . . ?
C29 N3 Tm1 152.3(9) . . ?
C27 N3 Tm1 87.3(6) . . ?
C4 C3 N1 120.1(10) . . ?
C4 C3 C8 120.8(11) . . ?
N1 C3 C8 119.1(11) . . ?
C129 O4 C131 115.2(11) . . ?
C28 N4 C41 118.5(8) . . ?
C28 N4 Tm1 88.8(6) . . ?
C41 N4 Tm1 148.6(7) . . ?
C3 C4 C5 117.0(11) . . ?
C3 C4 C9 121.7(10) . . ?
C5 C4 C9 121.3(12) . . ?
C53 N5 C55 108.9(10) . . ?
C53 N5 C54 107.4(10) . . ?
C55 N5 C54 108.7(11) . . ?
C53 N5 Tm1 111.1(7) . . ?
C55 N5 Tm1 112.0(7) . . ?
C54 N5 Tm1 108.6(8) . . ?
C6 C5 C4 122.2(13) . . ?
C56 N6 C58 112.9(12) . . ?
C56 N6 C57 106.9(11) . . ?
C58 N6 C57 107.0(10) . . ?
C56 N6 Tm1 108.0(7) . . ?
C58 N6 Tm1 109.3(7) . . ?
C57 N6 Tm1 112.7(8) . . ?
C5 C6 C7 119.8(13) . . ?
C59 N7 C61 115.3(9) . . ?
C59 N7 Ga2 111.8(7) . . ?
C61 N7 Ga2 132.0(8) . . ?
C8 C7 C6 121.6(14) . . ?
C60 N8 C73 118.6(9) . . ?
C60 N8 Ga2 111.0(8) . . ?
C73 N8 Ga2 130.2(7) . . ?
C7 C8 C3 118.6(14) . . ?
C7 C8 C12 120.6(14) . . ?
C3 C8 C12 120.4(12) . . ?
C85 N9 C87 116.8(8) . . ?
C85 N9 Tm2 90.5(6) . . ?
C87 N9 Tm2 149.0(7) . . ?
C11 C9 C4 115.8(11) . . ?
C11 C9 C10 109.5(11) . . ?
C4 C9 C10 110.6(10) . . ?
C86 N10 C99 119.5(10) . . ?
C86 N10 Tm2 89.7(6) . . ?
C99 N10 Tm2 148.7(8) . . ?
C111 N11 C113 109.4(10) . . ?
C111 N11 C112 105.9(9) . . ?
C113 N11 C112 110.2(10) . . ?
C111 N11 Tm2 111.8(6) . . ?
C113 N11 Tm2 111.6(7) . . ?
C112 N11 Tm2 107.7(7) . . ?
C115 N12 C114 111.1(11) . . ?
C115 N12 C116 107.7(10) . . ?
C114 N12 C116 107.7(10) . . ?
C115 N12 Tm2 108.6(7) . . ?
C114 N12 Tm2 108.0(8) . . ?
C116 N12 Tm2 113.8(7) . . ?
C8 C12 C13 114.8(15) . . ?
C8 C12 C14 110.5(19) . . ?
C13 C12 C14 100.5(17) . . ?
C16 C15 C20 119.0(10) . . ?
C16 C15 N2 120.7(9) . . ?
C20 C15 N2 120.2(11) . . ?
C17 C16 C15 120.0(11) . . ?
C17 C16 C21 120.3(11) . . ?
C15 C16 C21 119.7(10) . . ?
C18 C17 C16 121.5(13) . . ?
C17 C18 C19 117.8(13) . . ?
C18 C19 C20 123.4(13) . . ?
C19 C20 C15 118.3(13) . . ?
C19 C20 C24 121.2(13) . . ?
C15 C20 C24 120.5(12) . . ?
C22 C21 C16 112.2(13) . . ?
C22 C21 C23 110.5(12) . . ?
C16 C21 C23 114.2(10) . . ?
C25 C24 C26 110.2(14) . . ?
C25 C24 C20 110.7(15) . . ?
C26 C24 C20 110.6(15) . . ?
C28 C27 N3 124.3(11) . . ?
C28 C27 Tm1 75.4(6) . . ?
N3 C27 Tm1 58.0(5) . . ?
C27 C28 N4 122.9(10) . . ?
C27 C28 Tm1 74.1(6) . . ?
N4 C28 Tm1 57.9(5) . . ?
C34 C29 N3 120.8(12) . . ?
C34 C29 C30 119.4(12) . . ?
N3 C29 C30 119.7(11) . . ?
C31 C30 C29 119.0(13) . . ?
C31 C30 C35 120.2(14) . . ?
C29 C30 C35 120.8(11) . . ?
C32 C31 C30 122.2(15) . . ?
C31 C32 C33 119.0(14) . . ?
C32 C33 C34 120.6(15) . . ?
C29 C34 C33 119.6(15) . . ?
C29 C34 C38 121.8(13) . . ?
C33 C34 C38 118.7(14) . . ?
C36 C35 C37 105.8(19) . . ?
C36 C35 C30 112.5(17) . . ?
C37 C35 C30 111.4(16) . . ?
C34 C38 C39 109.7(16) . . ?
C34 C38 C40 112.1(16) . . ?
C39 C38 C40 114.4(16) . . ?
C46 C41 C42 119.6(11) . . ?
C46 C41 N4 120.0(10) . . ?
C42 C41 N4 120.4(9) . . ?
C43 C42 C41 119.2(10) . . ?
C43 C42 C47 117.8(10) . . ?
C41 C42 C47 123.0(10) . . ?
C44 C43 C42 122.9(12) . . ?
C43 C44 C45 117.2(11) . . ?
C44 C45 C46 122.1(11) . . ?
C41 C46 C45 118.7(11) . . ?
C41 C46 C50 124.5(10) . . ?
C45 C46 C50 116.5(10) . . ?
C48 C47 C42 110.8(10) . . ?
C48 C47 C49 109.9(9) . . ?
C42 C47 C49 113.3(10) . . ?
C46 C50 C52 110.3(11) . . ?
C46 C50 C51 112.6(10) . . ?
C52 C50 C51 110.9(9) . . ?
N5 C55 C56 111.6(11) . . ?
C55 C56 N6 112.2(12) . . ?
C60 C59 N7 115.8(10) . . ?
C59 C60 N8 116.4(12) . . ?
C66 C61 C62 120.6(11) . . ?
C66 C61 N7 119.6(10) . . ?
C62 C61 N7 119.8(12) . . ?
C63 C62 C61 117.4(14) . . ?
C63 C62 C67 120.1(13) . . ?
C61 C62 C67 122.4(13) . . ?
C64 C63 C62 123.2(14) . . ?
C63 C64 C65 119.3(13) . . ?
C64 C65 C66 121.5(14) . . ?
C61 C66 C65 117.6(11) . . ?
C61 C66 C70 121.8(10) . . ?
C65 C66 C70 120.6(11) . . ?
C68 C67 C62 111.6(16) . . ?
C68 C67 C69 108.7(16) . . ?
C62 C67 C69 108.4(16) . . ?
C66 C70 C72 116.2(11) . . ?
C66 C70 C71 110.7(10) . . ?
C72 C70 C71 109.5(10) . . ?
C74 C73 C78 119.8(11) . . ?
C74 C73 N8 120.2(10) . . ?
C78 C73 N8 120.0(11) . . ?
C73 C74 C75 118.8(11) . . ?
C73 C74 C79 121.6(10) . . ?
C75 C74 C79 119.6(11) . . ?
C76 C75 C74 121.2(12) . . ?
C75 C76 C77 118.9(12) . . ?
C76 C77 C78 122.0(12) . . ?
C77 C78 C73 119.3(12) . . ?
C77 C78 C82 120.7(12) . . ?
C73 C78 C82 120.0(12) . . ?
C81 C79 C80 111.6(11) . . ?
C81 C79 C74 112.0(12) . . ?
C80 C79 C74 115.6(9) . . ?
C78 C82 C83 112.5(16) . . ?
C78 C82 C84 109.5(15) . . ?
C83 C82 C84 109.5(13) . . ?
C86 C85 N9 122.3(10) . . ?
C86 C85 Tm2 74.1(6) . . ?
N9 C85 Tm2 56.5(5) . . ?
C85 C86 N10 122.2(11) . . ?
C85 C86 Tm2 75.4(7) . . ?
N10 C86 Tm2 56.5(5) . . ?
C92 C87 N9 120.0(9) . . ?
C92 C87 C88 117.5(10) . . ?
N9 C87 C88 122.5(9) . . ?
C89 C88 C87 119.2(11) . . ?
C89 C88 C93 118.6(10) . . ?
C87 C88 C93 122.0(10) . . ?
C88 C89 C90 123.5(11) . . ?
C89 C90 C91 118.2(11) . . ?
C90 C91 C92 121.1(12) . . ?
C91 C92 C87 120.1(10) . . ?
C91 C92 C96 117.5(10) . . ?
C87 C92 C96 122.4(9) . . ?
C88 C93 C94 111.3(11) . . ?
C88 C93 C95 112.2(10) . . ?
C94 C93 C95 111.3(10) . . ?
C97 C96 C92 113.2(10) . . ?
C97 C96 C98 109.8(9) . . ?
C92 C96 C98 110.1(9) . . ?
C100 C99 C104 122.6(12) . . ?
C100 C99 N10 122.3(12) . . ?
C104 C99 N10 114.9(13) . . ?
C99 C100 C101 118.3(14) . . ?
C99 C100 C105 120.3(11) . . ?
C101 C100 C105 121.3(14) . . ?
C102 C101 C100 122.7(16) . . ?
C101 C102 C103 117.2(16) . . ?
C102 C103 C104 125.1(18) . . ?
C103 C104 C99 113.7(16) . . ?
C103 C104 C108 121.0(16) . . ?
C99 C104 C108 125.3(14) . . ?
C107 C105 C106 109.0(18) . . ?
C107 C105 C100 110.0(16) . . ?
C106 C105 C100 115.1(14) . . ?
C104 C108 C110 109.4(18) . . ?
C104 C108 C109 112.2(18) . . ?
C110 C108 C109 113.9(19) . . ?
C114 C113 N11 111.3(11) . . ?
C113 C114 N12 112.2(11) . . ?
O1 C118 C117 113(3) . . ?
O1 C119 C120 111(2) . . ?
O2 C122 C121 115(2) . . ?
O2 C123 C124 122(2) . . ?
O3 C125 C126 111.5(10) . . ?
O3 C127 C128 111.1(10) . . ?
O4 C129 C130 110.9(10) . . ?
O4 C131 C132 110.8(10) . . ?
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
Tm1 N3 2.163(10) . ?
Tm1 N4 2.171(8) . ?
Tm1 N5 2.481(9) . ?
Tm1 N6 2.512(10) . ?
Tm1 C27 2.547(11) . ?
Tm1 C28 2.563(10) . ?
Tm1 Ga1 2.9742(16) . ?
Ga1 N2 1.904(9) . ?
Ga1 N1 1.911(9) . ?
O1 C119 1.415(8) . ?
O1 C118 1.419(8) . ?
N1 C1 1.397(15) . ?
N1 C3 1.426(14) . ?
C1 C2 1.349(17) . ?
Tm2 N10 2.143(9) . ?
Tm2 N9 2.156(8) . ?
Tm2 N11 2.482(9) . ?
Tm2 N12 2.506(10) . ?
Tm2 C86 2.570(11) . ?
Tm2 C85 2.585(10) . ?
Tm2 Ga2 2.9769(16) . ?
Ga2 N7 1.899(8) . ?
Ga2 N8 1.932(9) . ?
O2 C123 1.417(8) . ?
O2 C122 1.417(8) . ?
N2 C2 1.378(14) . ?
N2 C15 1.439(13) . ?
O3 C125 1.414(8) . ?
O3 C127 1.420(8) . ?
N3 C29 1.406(14) . ?
N3 C27 1.452(15) . ?
C3 C4 1.394(17) . ?
C3 C8 1.458(17) . ?
O4 C129 1.414(8) . ?
O4 C131 1.420(8) . ?
N4 C28 1.409(14) . ?
N4 C41 1.420(14) . ?
C4 C5 1.421(16) . ?
C4 C9 1.519(17) . ?
N5 C53 1.467(15) . ?
N5 C55 1.475(15) . ?
N5 C54 1.475(15) . ?
C5 C6 1.36(2) . ?
N6 C56 1.491(16) . ?
N6 C58 1.494(17) . ?
N6 C57 1.507(18) . ?
C6 C7 1.41(2) . ?
N7 C59 1.391(16) . ?
N7 C61 1.443(14) . ?
C7 C8 1.34(2) . ?
N8 C60 1.375(15) . ?
N8 C73 1.435(14) . ?
C8 C12 1.48(2) . ?
N9 C85 1.408(14) . ?
N9 C87 1.421(14) . ?
C9 C11 1.511(18) . ?
C9 C10 1.537(16) . ?
N10 C86 1.429(15) . ?
N10 C99 1.455(15) . ?
N11 C111 1.478(15) . ?
N11 C113 1.489(15) . ?
N11 C112 1.491(15) . ?
N12 C115 1.492(17) . ?
N12 C114 1.493(15) . ?
N12 C116 1.502(16) . ?
C12 C13 1.491(8) . ?
C12 C14 1.504(8) . ?
C15 C16 1.403(16) . ?
C15 C20 1.404(17) . ?
C16 C17 1.393(15) . ?
C16 C21 1.538(17) . ?
C17 C18 1.369(18) . ?
C18 C19 1.38(2) . ?
C19 C20 1.384(18) . ?
C20 C24 1.56(2) . ?
C21 C22 1.50(2) . ?
C21 C23 1.547(17) . ?
C24 C25 1.54(3) . ?
C24 C26 1.55(2) . ?
C27 C28 1.344(16) . ?
C29 C34 1.383(18) . ?
C29 C30 1.424(18) . ?
C30 C31 1.383(17) . ?
C30 C35 1.51(2) . ?
C31 C32 1.36(2) . ?
C32 C33 1.40(2) . ?
C33 C34 1.41(2) . ?
C34 C38 1.49(2) . ?
C35 C36 1.498(8) . ?
C35 C37 1.499(8) . ?
C38 C39 1.51(2) . ?
C38 C40 1.54(2) . ?
C41 C46 1.391(14) . ?
C41 C42 1.400(15) . ?
C42 C43 1.386(16) . ?
C42 C47 1.526(14) . ?
C43 C44 1.376(17) . ?
C44 C45 1.385(18) . ?
C45 C46 1.410(18) . ?
C46 C50 1.509(16) . ?
C47 C48 1.523(16) . ?
C47 C49 1.536(17) . ?
C50 C52 1.533(17) . ?
C50 C51 1.568(16) . ?
C55 C56 1.481(19) . ?
C59 C60 1.370(17) . ?
C61 C66 1.395(17) . ?
C61 C62 1.403(17) . ?
C62 C63 1.39(2) . ?
C62 C67 1.54(2) . ?
C63 C64 1.34(2) . ?
C64 C65 1.36(2) . ?
C65 C66 1.412(16) . ?
C66 C70 1.510(17) . ?
C67 C68 1.48(3) . ?
C67 C69 1.58(3) . ?
C70 C72 1.520(17) . ?
C70 C71 1.549(16) . ?
C73 C74 1.384(16) . ?
C73 C78 1.394(16) . ?
C74 C75 1.416(16) . ?
C74 C79 1.528(16) . ?
C75 C76 1.361(18) . ?
C76 C77 1.371(19) . ?
C77 C78 1.381(18) . ?
C78 C82 1.53(2) . ?
C79 C81 1.492(8) . ?
C79 C80 1.503(7) . ?
C82 C83 1.54(2) . ?
C82 C84 1.56(3) . ?
C85 C86 1.353(16) . ?
C87 C92 1.403(14) . ?
C87 C88 1.436(14) . ?
C88 C89 1.361(17) . ?
C88 C93 1.514(16) . ?
C89 C90 1.368(18) . ?
C90 C91 1.380(17) . ?
C91 C92 1.400(15) . ?
C92 C96 1.537(14) . ?
C93 C94 1.529(17) . ?
C93 C95 1.554(16) . ?
C96 C97 1.506(17) . ?
C96 C98 1.538(16) . ?
C99 C100 1.35(2) . ?
C99 C104 1.43(2) . ?
C100 C101 1.405(18) . ?
C100 C105 1.50(2) . ?
C101 C102 1.35(2) . ?
C102 C103 1.36(2) . ?
C103 C104 1.41(2) . ?
C104 C108 1.50(2) . ?
C105 C107 1.493(8) . ?
C105 C106 1.500(8) . ?
C108 C110 1.52(3) . ?
C108 C109 1.53(3) . ?
C113 C114 1.479(19) . ?
C117 C118 1.501(8) . ?
C119 C120 1.493(8) . ?
C121 C122 1.494(8) . ?
C123 C124 1.499(8) . ?
C125 C126 1.491(8) . ?
C127 C128 1.496(8) . ?
C129 C130 1.497(8) . ?
C131 C132 1.497(8) . ?
