#------------------------------------------------------------------------------
#$Date: 2016-03-23 20:48:37 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179425 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/22/4332234.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4332234
loop_
_publ_author_name
'Jones, Cameron'
'Mills, David P.'
'Platts, Jamie A.'
'Rose, Richard P.'
_publ_section_title
;
 Synthesis, Structural Characterization, and Theoretical Studies of
 Complexes of Magnesium and Calcium with Gallium Heterocycles
;
_journal_issue                   8
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3146
_journal_page_last               3148
_journal_paper_doi               10.1021/ic060136j
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C86 H128 Ca Ga2 N4 O4'
_chemical_formula_weight         1461.44
_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                110.87(3)
_cell_angle_beta                 96.54(3)
_cell_angle_gamma                96.67(3)
_cell_formula_units_Z            4
_cell_length_a                   15.745(3)
_cell_length_b                   23.629(5)
_cell_length_c                   24.238(5)
_cell_measurement_temperature    150(2)
_cell_volume                     8251(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Nonius Kappa 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  0.0687
_diffrn_reflns_av_sigmaI/netI    0.1049
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            61815
_diffrn_reflns_theta_full        26.32
_diffrn_reflns_theta_max         26.32
_diffrn_reflns_theta_min         2.92
_exptl_absorpt_coefficient_mu    0.764
_exptl_absorpt_correction_T_max  0.884
_exptl_absorpt_correction_T_min  0.770
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sortav (Blessing, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.177
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3144
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.969
_refine_diff_density_min         -0.513
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1792
_refine_ls_number_reflns         33266
_refine_ls_number_restraints     68
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.1323
_refine_ls_R_factor_gt           0.0613
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0574P)²+3.4973P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1296
_refine_ls_wR_factor_ref         0.1556
_reflns_number_gt                18379
_reflns_number_total             33266
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060136jsup3.cif
_cod_data_source_block           compound4
_cod_original_cell_volume        8251(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4332234
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
Ga1 Ga 0.38306(3) 0.579093(18) 0.58734(2) 0.02573(12) Uani 1 1 d . . .
Ga2 Ga 0.16165(2) 0.541582(18) 0.110222(19) 0.02204(11) Uani 1 1 d . . .
Ga3 Ga -0.15119(3) 0.962724(18) 0.385944(19) 0.02482(11) Uani 1 1 d . . .
Ga4 Ga -0.62147(3) 1.071175(18) 0.088372(19) 0.02439(11) Uani 1 1 d . . .
Ca1 Ca 0.5000 0.5000 0.5000 0.0244(3) Uani 1 2 d S . .
Ca2 Ca 0.0000 0.5000 0.0000 0.0243(3) Uani 1 2 d S . .
Ca3 Ca 0.0000 1.0000 0.5000 0.0252(3) Uani 1 2 d S . .
Ca4 Ca -0.5000 1.0000 0.0000 0.0234(3) Uani 1 2 d S . .
O1 O 0.38289(18) 0.45590(12) 0.41798(13) 0.0431(8) Uani 1 1 d . . .
O2 O 0.45915(17) 0.41432(11) 0.52510(14) 0.0387(7) Uani 1 1 d . . .
O3 O -0.09169(16) 0.45764(12) 0.05244(12) 0.0348(7) Uani 1 1 d . . .
O4 O 0.03623(16) 0.40033(11) -0.04337(13) 0.0359(7) Uani 1 1 d . . .
O5 O 0.09230(16) 1.03856(12) 0.44591(12) 0.0351(7) Uani 1 1 d . . .
O6 O -0.04133(19) 1.09793(12) 0.54277(13) 0.0416(7) Uani 1 1 d . . .
O7 O -0.37902(17) 1.04817(12) 0.07925(12) 0.0372(7) Uani 1 1 d . . .
O8 O -0.47835(17) 1.07971(11) -0.03670(13) 0.0371(7) Uani 1 1 d . . .
N1 N 0.34843(19) 0.65945(13) 0.61234(14) 0.0264(8) Uani 1 1 d . . .
N2 N 0.31670(18) 0.57011(13) 0.64662(14) 0.0246(7) Uani 1 1 d . . .
N3 N 0.17836(18) 0.54205(13) 0.19039(13) 0.0220(7) Uani 1 1 d . . .
N4 N 0.28354(18) 0.57777(13) 0.13232(13) 0.0211(7) Uani 1 1 d . . .
N5 N -0.26842(19) 0.91815(13) 0.36135(14) 0.0249(7) Uani 1 1 d . . .
N6 N -0.17446(19) 0.97229(13) 0.30977(14) 0.0271(8) Uani 1 1 d . . .
N7 N -0.65271(19) 1.15202(13) 0.11481(14) 0.0254(7) Uani 1 1 d . . .
N8 N -0.69389(18) 1.06048(13) 0.14425(14) 0.0238(7) Uani 1 1 d . . .
C1 C 0.2958(2) 0.66916(16) 0.65699(18) 0.0286(9) Uani 1 1 d . . .
C2 C 0.2780(2) 0.62159(17) 0.67485(18) 0.0282(9) Uani 1 1 d . . .
C3 C 0.2660(3) 0.72975(17) 0.6836(2) 0.0372(11) Uani 1 1 d . . .
H3A H 0.2087 0.7230 0.6945 0.056 Uiso 1 1 calc R . .
H3B H 0.2626 0.7495 0.6542 0.056 Uiso 1 1 calc R . .
H3C H 0.3074 0.7563 0.7195 0.056 Uiso 1 1 calc R . .
C4 C 0.2269(3) 0.62137(19) 0.72346(19) 0.0378(11) Uani 1 1 d . . .
H4A H 0.2643 0.6164 0.7560 0.057 Uiso 1 1 calc R . .
H4B H 0.1779 0.5873 0.7072 0.057 Uiso 1 1 calc R . .
H4C H 0.2052 0.6603 0.7389 0.057 Uiso 1 1 calc R . .
C5 C 0.3611(2) 0.70260(16) 0.58380(18) 0.0281(9) Uani 1 1 d . . .
C6 C 0.4312(3) 0.75212(18) 0.6076(2) 0.0393(11) Uani 1 1 d . . .
C7 C 0.4439(3) 0.7916(2) 0.5770(2) 0.0497(13) Uani 1 1 d . . .
H7 H 0.4907 0.8252 0.5928 0.060 Uiso 1 1 calc R . .
C8 C 0.3910(3) 0.7836(2) 0.5250(2) 0.0475(12) Uani 1 1 d . . .
H8 H 0.4013 0.8111 0.5049 0.057 Uiso 1 1 calc R . .
C9 C 0.3226(3) 0.73535(18) 0.5021(2) 0.0380(11) Uani 1 1 d . . .
H9 H 0.2858 0.7299 0.4660 0.046 Uiso 1 1 calc R . .
C10 C 0.3061(3) 0.69409(17) 0.53068(18) 0.0302(9) Uani 1 1 d . . .
C11 C 0.4925(3) 0.7638(2) 0.6646(2) 0.0578(15) Uani 1 1 d . . .
H11 H 0.4766 0.7293 0.6782 0.069 Uiso 1 1 calc R . .
C12 C 0.5871(3) 0.7645(2) 0.6539(3) 0.0762(19) Uani 1 1 d . . .
H12A H 0.5910 0.7270 0.6205 0.114 Uiso 1 1 calc R . .
H12B H 0.6243 0.7666 0.6901 0.114 Uiso 1 1 calc R . .
H12C H 0.6062 0.8004 0.6444 0.114 Uiso 1 1 calc R . .
C13 C 0.4843(4) 0.8240(2) 0.7148(2) 0.0766(18) Uani 1 1 d . . .
H13A H 0.4934 0.8581 0.7010 0.115 Uiso 1 1 calc R . .
H13B H 0.5280 0.8316 0.7500 0.115 Uiso 1 1 calc R . .
H13C H 0.4263 0.8205 0.7255 0.115 Uiso 1 1 calc R . .
C14 C 0.2311(3) 0.64036(18) 0.5036(2) 0.0380(11) Uani 1 1 d . . .
H14 H 0.2484 0.6060 0.5149 0.046 Uiso 1 1 calc R . .
C15 C 0.2112(3) 0.6162(2) 0.4353(2) 0.0580(14) Uani 1 1 d . . .
H15A H 0.1838 0.6457 0.4226 0.087 Uiso 1 1 calc R . .
H15B H 0.1719 0.5767 0.4203 0.087 Uiso 1 1 calc R . .
H15C H 0.2653 0.6107 0.4191 0.087 Uiso 1 1 calc R . .
C16 C 0.1494(3) 0.6559(2) 0.5290(2) 0.0633(15) Uani 1 1 d . . .
H16A H 0.1608 0.6673 0.5725 0.095 Uiso 1 1 calc R . .
H16B H 0.1031 0.6201 0.5111 0.095 Uiso 1 1 calc R . .
H16C H 0.1315 0.6904 0.5198 0.095 Uiso 1 1 calc R . .
C17 C 0.2837(2) 0.51247(16) 0.65000(17) 0.0231(9) Uani 1 1 d . . .
C18 C 0.2036(2) 0.47861(17) 0.61521(18) 0.0288(9) Uani 1 1 d . . .
C19 C 0.1754(3) 0.42171(18) 0.61669(19) 0.0370(11) Uani 1 1 d . . .
H19 H 0.1213 0.3987 0.5935 0.044 Uiso 1 1 calc R . .
C20 C 0.2238(3) 0.39727(19) 0.6510(2) 0.0462(12) Uani 1 1 d . . .
H20 H 0.2040 0.3575 0.6504 0.055 Uiso 1 1 calc R . .
C21 C 0.3011(3) 0.43100(18) 0.6862(2) 0.0428(12) Uani 1 1 d . . .
H21 H 0.3337 0.4146 0.7106 0.051 Uiso 1 1 calc R . .
C22 C 0.3322(3) 0.48904(17) 0.68650(19) 0.0338(10) Uani 1 1 d . . .
C23 C 0.1505(2) 0.50324(19) 0.57526(19) 0.0355(11) Uani 1 1 d . . .
H23 H 0.1735 0.5481 0.5885 0.043 Uiso 1 1 calc R . .
C24 C 0.1625(3) 0.4729(2) 0.5103(2) 0.0486(12) Uani 1 1 d . . .
H24A H 0.2243 0.4789 0.5077 0.073 Uiso 1 1 calc R . .
H24B H 0.1311 0.4915 0.4857 0.073 Uiso 1 1 calc R . .
H24C H 0.1397 0.4289 0.4957 0.073 Uiso 1 1 calc R . .
C25 C 0.0547(3) 0.4967(2) 0.5802(2) 0.0563(14) Uani 1 1 d . . .
H25A H 0.0291 0.4531 0.5646 0.084 Uiso 1 1 calc R . .
H25B H 0.0250 0.5173 0.5568 0.084 Uiso 1 1 calc R . .
H25C H 0.0482 0.5157 0.6222 0.084 Uiso 1 1 calc R . .
C26 C 0.4168(3) 0.52550(19) 0.7262(2) 0.0460(13) Uani 1 1 d . . .
H26 H 0.4225 0.5677 0.7252 0.055 Uiso 1 1 calc R . .
C27 C 0.4943(3) 0.4975(2) 0.7022(3) 0.0757(18) Uani 1 1 d . . .
H27A H 0.4877 0.4546 0.6989 0.114 Uiso 1 1 calc R . .
H27B H 0.5479 0.5207 0.7297 0.114 Uiso 1 1 calc R . .
H27C H 0.4970 0.4993 0.6626 0.114 Uiso 1 1 calc R . .
C28 C 0.4177(4) 0.5323(2) 0.7913(2) 0.0767(19) Uani 1 1 d . . .
H28A H 0.3678 0.5506 0.8056 0.115 Uiso 1 1 calc R . .
H28B H 0.4714 0.5588 0.8159 0.115 Uiso 1 1 calc R . .
H28C H 0.4145 0.4917 0.7941 0.115 Uiso 1 1 calc R . .
C29 C 0.3138(3) 0.4828(2) 0.3999(2) 0.0493(12) Uani 1 1 d . . .
H29A H 0.3321 0.5048 0.3741 0.059 Uiso 1 1 calc R . .
H29B H 0.2957 0.5124 0.4353 0.059 Uiso 1 1 calc R . .
C30 C 0.2395(3) 0.4300(3) 0.3653(2) 0.0737(18) Uani 1 1 d . . .
H30A H 0.1942 0.4284 0.3902 0.088 Uiso 1 1 calc R . .
H30B H 0.2130 0.4343 0.3283 0.088 Uiso 1 1 calc R . .
C31 C 0.2816(4) 0.3735(3) 0.3508(3) 0.091(2) Uani 1 1 d . . .
H31A H 0.2599 0.3473 0.3719 0.109 Uiso 1 1 calc R . .
H31B H 0.2698 0.3492 0.3072 0.109 Uiso 1 1 calc R . .
C32 C 0.3734(3) 0.3968(2) 0.3714(3) 0.0757(18) Uani 1 1 d . . .
H32A H 0.4011 0.3685 0.3867 0.091 Uiso 1 1 calc R . .
H32B H 0.4016 0.4001 0.3379 0.091 Uiso 1 1 calc R . .
C33 C 0.3713(3) 0.3921(2) 0.5305(2) 0.0507(13) Uani 1 1 d . . .
H33A H 0.3295 0.3875 0.4947 0.061 Uiso 1 1 calc R . .
H33B H 0.3534 0.4208 0.5665 0.061 Uiso 1 1 calc R . .
C34 C 0.3758(4) 0.3309(2) 0.5356(3) 0.082(2) Uani 1 1 d . . .
H34A H 0.3381 0.3244 0.5636 0.098 Uiso 1 1 calc R . .
H34B H 0.3569 0.2971 0.4960 0.098 Uiso 1 1 calc R . .
C35 C 0.4649(4) 0.3327(3) 0.5578(3) 0.090(2) Uani 1 1 d . . .
H35A H 0.4806 0.2912 0.5423 0.107 Uiso 1 1 calc R . .
H35B H 0.4755 0.3483 0.6021 0.107 Uiso 1 1 calc R . .
C36 C 0.5160(3) 0.3746(2) 0.5363(3) 0.0601(15) Uani 1 1 d . . .
H36A H 0.5670 0.3991 0.5669 0.072 Uiso 1 1 calc R . .
H36B H 0.5366 0.3510 0.4991 0.072 Uiso 1 1 calc R . .
C37 C 0.2642(2) 0.56602(16) 0.22192(17) 0.0242(9) Uani 1 1 d . . .
C38 C 0.3195(2) 0.58586(15) 0.19099(17) 0.0219(8) Uani 1 1 d . . .
C39 C 0.2851(3) 0.57034(18) 0.28495(18) 0.0339(10) Uani 1 1 d . . .
H39A H 0.3461 0.5888 0.3008 0.051 Uiso 1 1 calc R . .
H39B H 0.2747 0.5291 0.2861 0.051 Uiso 1 1 calc R . .
H39C H 0.2482 0.5960 0.3094 0.051 Uiso 1 1 calc R . .
C40 C 0.4129(2) 0.61583(17) 0.21640(18) 0.0312(10) Uani 1 1 d . . .
H40A H 0.4192 0.6597 0.2233 0.047 Uiso 1 1 calc R . .
H40B H 0.4502 0.5964 0.1880 0.047 Uiso 1 1 calc R . .
H40C H 0.4298 0.6109 0.2544 0.047 Uiso 1 1 calc R . .
C41 C 0.1243(2) 0.50374(16) 0.21116(17) 0.0249(9) Uani 1 1 d . . .
C42 C 0.0577(2) 0.52667(18) 0.24254(18) 0.0295(9) Uani 1 1 d . . .
C43 C 0.0035(3) 0.4870(2) 0.25975(19) 0.0399(11) Uani 1 1 d . . .
H43 H -0.0415 0.5018 0.2810 0.048 Uiso 1 1 calc R . .
C44 C 0.0145(3) 0.4264(2) 0.2463(2) 0.0428(12) Uani 1 1 d . . .
H44 H -0.0234 0.3999 0.2579 0.051 Uiso 1 1 calc R . .
C45 C 0.0796(3) 0.40489(19) 0.2166(2) 0.0393(11) Uani 1 1 d . . .
H45 H 0.0866 0.3634 0.2080 0.047 Uiso 1 1 calc R . .
C46 C 0.1367(2) 0.44247(17) 0.19840(18) 0.0296(10) Uani 1 1 d . . .
C47 C 0.0441(3) 0.59214(19) 0.2551(2) 0.0387(11) Uani 1 1 d . . .
H47 H 0.1009 0.6163 0.2555 0.046 Uiso 1 1 calc R . .
C48 C -0.0205(3) 0.5953(2) 0.2052(2) 0.0594(14) Uani 1 1 d . . .
H48A H -0.0005 0.5772 0.1668 0.089 Uiso 1 1 calc R . .
H48B H -0.0255 0.6383 0.2128 0.089 Uiso 1 1 calc R . .
H48C H -0.0773 0.5723 0.2037 0.089 Uiso 1 1 calc R . .
C49 C 0.0163(3) 0.6231(2) 0.3156(2) 0.0611(14) Uani 1 1 d . . .
H49A H -0.0431 0.6044 0.3145 0.092 Uiso 1 1 calc R . .
H49B H 0.0187 0.6670 0.3240 0.092 Uiso 1 1 calc R . .
H49C H 0.0555 0.6176 0.3470 0.092 Uiso 1 1 calc R . .
C50 C 0.2061(3) 0.41610(18) 0.16302(19) 0.0354(10) Uani 1 1 d . . .
H50 H 0.2427 0.4510 0.1581 0.042 Uiso 1 1 calc R . .
C51 C 0.1663(3) 0.3699(2) 0.1003(2) 0.0559(13) Uani 1 1 d . . .
H51A H 0.1313 0.3344 0.1034 0.084 Uiso 1 1 calc R . .
H51B H 0.2127 0.3562 0.0776 0.084 Uiso 1 1 calc R . .
H51C H 0.1295 0.3894 0.0796 0.084 Uiso 1 1 calc R . .
C52 C 0.2657(3) 0.3875(2) 0.1951(2) 0.0551(13) Uani 1 1 d . . .
H52A H 0.2937 0.4184 0.2341 0.083 Uiso 1 1 calc R . .
H52B H 0.3101 0.3723 0.1710 0.083 Uiso 1 1 calc R . .
H52C H 0.2318 0.3531 0.2009 0.083 Uiso 1 1 calc R . .
C53 C 0.3377(2) 0.59031(17) 0.09334(17) 0.0225(9) Uani 1 1 d . . .
C54 C 0.3642(2) 0.54086(17) 0.04965(18) 0.0258(9) Uani 1 1 d . . .
C55 C 0.4107(2) 0.55321(19) 0.00870(19) 0.0342(10) Uani 1 1 d . . .
H55 H 0.4281 0.5202 -0.0213 0.041 Uiso 1 1 calc R . .
C56 C 0.4323(2) 0.6120(2) 0.0103(2) 0.0376(11) Uani 1 1 d . . .
H56 H 0.4639 0.6192 -0.0184 0.045 Uiso 1 1 calc R . .
C57 C 0.4081(2) 0.65995(19) 0.0532(2) 0.0364(11) Uani 1 1 d . . .
H57 H 0.4234 0.7004 0.0543 0.044 Uiso 1 1 calc R . .
C58 C 0.3610(2) 0.65061(17) 0.09580(18) 0.0280(9) Uani 1 1 d . . .
C59 C 0.3423(2) 0.47537(17) 0.04761(18) 0.0291(9) Uani 1 1 d . . .
H59 H 0.2824 0.4703 0.0571 0.035 Uiso 1 1 calc R . .
C60 C 0.3419(3) 0.42578(18) -0.01383(19) 0.0367(10) Uani 1 1 d . . .
H60A H 0.3066 0.4347 -0.0447 0.055 Uiso 1 1 calc R . .
H60B H 0.3175 0.3856 -0.0141 0.055 Uiso 1 1 calc R . .
H60C H 0.4014 0.4253 -0.0220 0.055 Uiso 1 1 calc R . .
C61 C 0.4030(3) 0.46465(18) 0.09538(19) 0.0361(10) Uani 1 1 d . . .
H61A H 0.4629 0.4712 0.0886 0.054 Uiso 1 1 calc R . .
H61B H 0.3871 0.4224 0.0931 0.054 Uiso 1 1 calc R . .
H61C H 0.3978 0.4935 0.1351 0.054 Uiso 1 1 calc R . .
C62 C 0.3328(3) 0.70434(17) 0.1416(2) 0.0368(11) Uani 1 1 d . . .
H62 H 0.3074 0.6891 0.1708 0.044 Uiso 1 1 calc R . .
C63 C 0.4073(3) 0.75764(19) 0.1774(2) 0.0479(12) Uani 1 1 d . . .
H63A H 0.4538 0.7421 0.1951 0.072 Uiso 1 1 calc R . .
H63B H 0.3859 0.7886 0.2092 0.072 Uiso 1 1 calc R . .
H63C H 0.4298 0.7762 0.1506 0.072 Uiso 1 1 calc R . .
C64 C 0.2611(3) 0.7270(2) 0.1109(2) 0.0511(13) Uani 1 1 d . . .
H64A H 0.2836 0.7410 0.0811 0.077 Uiso 1 1 calc R . .
H64B H 0.2420 0.7612 0.1409 0.077 Uiso 1 1 calc R . .
H64C H 0.2120 0.6934 0.0912 0.077 Uiso 1 1 calc R . .
C65 C -0.1847(3) 0.4531(3) 0.0464(2) 0.0580(15) Uani 1 1 d . . .
H65A H -0.2002 0.4945 0.0632 0.070 Uiso 1 1 calc R . .
H65B H -0.2112 0.4341 0.0035 0.070 Uiso 1 1 calc R . .
C66 C -0.2158(4) 0.4166(4) 0.0774(3) 0.115(3) Uani 1 1 d U . .
H66A H -0.2391 0.3741 0.0490 0.137 Uiso 1 1 calc R . .
H66B H -0.2628 0.4338 0.0984 0.137 Uiso 1 1 calc R . .
C67 C -0.1424(3) 0.4166(3) 0.1209(3) 0.079(2) Uani 1 1 d . . .
H67A H -0.1468 0.3768 0.1262 0.095 Uiso 1 1 calc R . .
H67B H -0.1395 0.4500 0.1603 0.095 Uiso 1 1 calc R . .
C68 C -0.0653(3) 0.4271(2) 0.0924(2) 0.0482(13) Uani 1 1 d . . .
H68A H -0.0156 0.4532 0.1233 0.058 Uiso 1 1 calc R . .
H68B H -0.0480 0.3875 0.0697 0.058 Uiso 1 1 calc R . .
C69 C -0.0264(3) 0.34429(19) -0.0683(2) 0.0562(14) Uani 1 1 d . . .
H69A H -0.0717 0.3468 -0.0988 0.067 Uiso 1 1 calc R . .
H69B H -0.0547 0.3369 -0.0364 0.067 Uiso 1 1 calc R . .
C70 C 0.0223(4) 0.2940(3) -0.0959(4) 0.101(2) Uani 1 1 d U . .
H70A H 0.0027 0.2577 -0.0865 0.122 Uiso 1 1 calc R . .
H70B H 0.0128 0.2818 -0.1400 0.122 Uiso 1 1 calc R . .
C71 C 0.1126(3) 0.3175(2) -0.0713(3) 0.0611(15) Uani 1 1 d . . .
H71A H 0.1498 0.2997 -0.1011 0.073 Uiso 1 1 calc R . .
H71B H 0.1295 0.3084 -0.0352 0.073 Uiso 1 1 calc R . .
C72 C 0.1195(3) 0.38606(19) -0.0558(2) 0.0459(12) Uani 1 1 d . . .
H72A H 0.1649 0.4089 -0.0204 0.055 Uiso 1 1 calc R . .
H72B H 0.1343 0.3970 -0.0898 0.055 Uiso 1 1 calc R . .
C73 C -0.3085(2) 0.91479(16) 0.30501(18) 0.0264(9) Uani 1 1 d . . .
C74 C -0.2583(2) 0.94295(16) 0.27745(17) 0.0256(9) Uani 1 1 d . . .
C75 C -0.3984(2) 0.87864(18) 0.27928(19) 0.0351(10) Uani 1 1 d . . .
H75A H -0.4176 0.8815 0.2406 0.053 Uiso 1 1 calc R . .
H75B H -0.4383 0.8954 0.3068 0.053 Uiso 1 1 calc R . .
H75C H -0.3981 0.8355 0.2737 0.053 Uiso 1 1 calc R . .
C76 C -0.2849(3) 0.94266(18) 0.21569(18) 0.0353(10) Uani 1 1 d . . .
H76A H -0.2628 0.9096 0.1864 0.053 Uiso 1 1 calc R . .
H76B H -0.2608 0.9822 0.2143 0.053 Uiso 1 1 calc R . .
H76C H -0.3483 0.9360 0.2061 0.053 Uiso 1 1 calc R . .
C77 C -0.3218(2) 0.90698(17) 0.40116(18) 0.0280(9) Uani 1 1 d . . .
C78 C -0.3582(2) 0.95543(18) 0.43846(19) 0.0322(10) Uani 1 1 d . . .
C79 C -0.4037(3) 0.9454(2) 0.4812(2) 0.0415(11) Uani 1 1 d . . .
H79 H -0.4281 0.9778 0.5068 0.050 Uiso 1 1 calc R . .
C80 C -0.4137(3) 0.8889(2) 0.4867(2) 0.0511(13) Uani 1 1 d . . .
H80 H -0.4436 0.8829 0.5166 0.061 Uiso 1 1 calc R . .
C81 C -0.3802(3) 0.8409(2) 0.4489(2) 0.0446(12) Uani 1 1 d . . .
H81 H -0.3887 0.8020 0.4524 0.054 Uiso 1 1 calc R . .
C82 C -0.3341(3) 0.84883(18) 0.40536(19) 0.0336(10) Uani 1 1 d . . .
C83 C -0.3494(3) 1.01752(18) 0.4324(2) 0.0425(12) Uani 1 1 d . . .
H83 H -0.3063 1.0174 0.4051 0.051 Uiso 1 1 calc R . .
C84 C -0.3148(4) 1.0707(2) 0.4904(3) 0.104(2) Uani 1 1 d U . .
H84A H -0.3083 1.1090 0.4830 0.156 Uiso 1 1 calc R . .
H84B H -0.2582 1.0652 0.5073 0.156 Uiso 1 1 calc R . .
H84C H -0.3552 1.0725 0.5186 0.156 Uiso 1 1 calc R . .
C85 C -0.4330(3) 1.0272(2) 0.4031(2) 0.0563(14) Uani 1 1 d . . .
H85A H -0.4770 1.0284 0.4289 0.084 Uiso 1 1 calc R . .
H85B H -0.4530 0.9933 0.3643 0.084 Uiso 1 1 calc R . .
H85C H -0.4236 1.0661 0.3970 0.084 Uiso 1 1 calc R . .
C86 C -0.2970(3) 0.79662(18) 0.3643(2) 0.0469(12) Uani 1 1 d . . .
H86 H -0.2779 0.8097 0.3321 0.056 Uiso 1 1 calc R . .
C87 C -0.3643(3) 0.7376(2) 0.3335(2) 0.0654(16) Uani 1 1 d . . .
H87A H -0.3834 0.7227 0.3638 0.098 Uiso 1 1 calc R . .
H87B H -0.3383 0.7061 0.3053 0.098 Uiso 1 1 calc R . .
H87C H -0.4143 0.7463 0.3117 0.098 Uiso 1 1 calc R . .
C88 C -0.2159(4) 0.7856(2) 0.3982(3) 0.0765(18) Uani 1 1 d . . .
H88A H -0.1736 0.8238 0.4157 0.115 Uiso 1 1 calc R . .
H88B H -0.1903 0.7536 0.3704 0.115 Uiso 1 1 calc R . .
H88C H -0.2322 0.7724 0.4302 0.115 Uiso 1 1 calc R . .
C89 C -0.1216(2) 1.00783(18) 0.28611(18) 0.0286(9) Uani 1 1 d . . .
C90 C -0.0694(3) 0.9796(2) 0.2446(2) 0.0374(11) Uani 1 1 d . . .
C91 C -0.0184(3) 1.0147(2) 0.2213(2) 0.0551(14) Uani 1 1 d . . .
H91 H 0.0170 0.9957 0.1933 0.066 Uiso 1 1 calc R . .
C92 C -0.0189(3) 1.0763(3) 0.2382(3) 0.0622(16) Uani 1 1 d . . .
H92 H 0.0147 1.0996 0.2209 0.075 Uiso 1 1 calc R . .
C93 C -0.0680(3) 1.1051(2) 0.2805(2) 0.0489(13) Uani 1 1 d . . .
H93 H -0.0671 1.1481 0.2923 0.059 Uiso 1 1 calc R . .
C94 C -0.1187(3) 1.07191(18) 0.30583(19) 0.0348(10) Uani 1 1 d . . .
C95 C -0.0650(3) 0.9118(2) 0.2266(2) 0.0478(12) Uani 1 1 d . . .
H95 H -0.1125 0.8935 0.2424 0.057 Uiso 1 1 calc R . .
C96 C -0.0794(4) 0.8768(3) 0.1585(2) 0.0772(18) Uani 1 1 d . . .
H96A H -0.1344 0.8833 0.1403 0.116 Uiso 1 1 calc R . .
H96B H -0.0812 0.8328 0.1498 0.116 Uiso 1 1 calc R . .
H96C H -0.0317 0.8918 0.1419 0.116 Uiso 1 1 calc R . .
C97 C 0.0206(3) 0.9020(2) 0.2552(3) 0.0694(16) Uani 1 1 d . . .
H97A H 0.0689 0.9219 0.2427 0.104 Uiso 1 1 calc R . .
H97B H 0.0221 0.8579 0.2424 0.104 Uiso 1 1 calc R . .
H97C H 0.0260 0.9200 0.2989 0.104 Uiso 1 1 calc R . .
C98 C -0.1685(3) 1.10532(18) 0.3551(2) 0.0436(12) Uani 1 1 d . . .
H98 H -0.1661 1.0840 0.3841 0.052 Uiso 1 1 calc R . .
C99 C -0.2639(3) 1.1021(2) 0.3330(2) 0.0512(13) Uani 1 1 d . . .
H99A H -0.2693 1.1229 0.3046 0.077 Uiso 1 1 calc R . .
H99B H -0.2921 1.1223 0.3671 0.077 Uiso 1 1 calc R . .
H99C H -0.2917 1.0590 0.3131 0.077 Uiso 1 1 calc R . .
C100 C -0.1265(4) 1.1732(2) 0.3909(2) 0.0671(16) Uani 1 1 d . . .
H10A H -0.0647 1.1755 0.4043 0.101 Uiso 1 1 calc R . .
H10B H -0.1549 1.1901 0.4257 0.101 Uiso 1 1 calc R . .
H10C H -0.1335 1.1969 0.3652 0.101 Uiso 1 1 calc R . .
C101 C 0.1842(3) 1.0420(3) 0.4576(2) 0.0717(18) Uani 1 1 d . . .
H10D H 0.1988 1.0101 0.4729 0.086 Uiso 1 1 calc R . .
H10E H 0.2119 1.0828 0.4876 0.086 Uiso 1 1 calc R . .
C102 C 0.2138(4) 1.0319(4) 0.4000(3) 0.105(2) Uani 1 1 d U . .
H10F H 0.2735 1.0544 0.4064 0.126 Uiso 1 1 calc R . .
H10G H 0.2136 0.9876 0.3781 0.126 Uiso 1 1 calc R . .
C103 C 0.1540(3) 1.0545(3) 0.3663(3) 0.0675(16) Uani 1 1 d . . .
H10H H 0.1381 1.0255 0.3241 0.081 Uiso 1 1 calc R . .
H10I H 0.1799 1.0951 0.3671 0.081 Uiso 1 1 calc R . .
C104 C 0.0752(3) 1.0597(2) 0.3972(2) 0.0578(14) Uani 1 1 d . . .
H10J H 0.0657 1.1029 0.4127 0.069 Uiso 1 1 calc R . .
H10K H 0.0228 1.0341 0.3687 0.069 Uiso 1 1 calc R . .
C105 C -0.0557(5) 1.1277(2) 0.6026(3) 0.087(2) Uani 1 1 d . . .
H10L H -0.0061 1.1277 0.6316 0.104 Uiso 1 1 calc R . .
H10M H -0.1089 1.1062 0.6095 0.104 Uiso 1 1 calc R . .
C106 C -0.0651(6) 1.1903(3) 0.6098(3) 0.115(3) Uani 1 1 d U . .
H10N H -0.1146 1.2020 0.6307 0.139 Uiso 1 1 calc R . .
H10O H -0.0119 1.2190 0.6342 0.139 Uiso 1 1 calc R . .
C107 C -0.0787(6) 1.1936(3) 0.5557(4) 0.126(3) Uani 1 1 d U . .
H10P H -0.0479 1.2332 0.5569 0.151 Uiso 1 1 calc R . .
H10Q H -0.1414 1.1909 0.5425 0.151 Uiso 1 1 calc R . .
C108 C -0.0446(5) 1.1402(3) 0.5125(3) 0.090(2) Uani 1 1 d U . .
H10R H -0.0843 1.1214 0.4736 0.109 Uiso 1 1 calc R . .
H10S H 0.0137 1.1538 0.5056 0.109 Uiso 1 1 calc R . .
C109 C -0.7063(2) 1.16244(16) 0.15880(18) 0.0263(9) Uani 1 1 d . . .
C110 C -0.7281(2) 1.11333(16) 0.17452(17) 0.0254(9) Uani 1 1 d . . .
C111 C -0.7314(3) 1.22433(17) 0.18583(19) 0.0382(11) Uani 1 1 d . . .
H11A H -0.7679 1.2240 0.2159 0.057 Uiso 1 1 calc R . .
H11B H -0.7636 1.2343 0.1544 0.057 Uiso 1 1 calc R . .
H11C H -0.6790 1.2553 0.2049 0.057 Uiso 1 1 calc R . .
C112 C -0.7789(3) 1.11386(18) 0.22364(19) 0.0354(10) Uani 1 1 d . . .
H11D H -0.7391 1.1173 0.2593 0.053 Uiso 1 1 calc R . .
H11E H -0.8208 1.0757 0.2103 0.053 Uiso 1 1 calc R . .
H11F H -0.8098 1.1490 0.2334 0.053 Uiso 1 1 calc R . .
C113 C -0.6384(2) 1.19593(16) 0.08726(18) 0.0270(9) Uani 1 1 d . . .
C114 C -0.7007(2) 1.19500(17) 0.04064(19) 0.0300(10) Uani 1 1 d . . .
C115 C -0.6824(3) 1.23480(18) 0.0106(2) 0.0373(11) Uani 1 1 d . . .
H115 H -0.7240 1.2342 -0.0213 0.045 Uiso 1 1 calc R . .
C116 C -0.6052(3) 1.27448(18) 0.0267(2) 0.0427(12) Uani 1 1 d . . .
H116 H -0.5927 1.3001 0.0051 0.051 Uiso 1 1 calc R . .
C117 C -0.5462(3) 1.27713(18) 0.0740(2) 0.0415(12) Uani 1 1 d . . .
H117 H -0.4939 1.3061 0.0859 0.050 Uiso 1 1 calc R . .
C118 C -0.5610(3) 1.23828(17) 0.10495(19) 0.0327(10) Uani 1 1 d . . .
C119 C -0.7864(2) 1.15014(18) 0.0210(2) 0.0356(10) Uani 1 1 d . . .
H119 H -0.7962 1.1371 0.0551 0.043 Uiso 1 1 calc R . .
C120 C -0.8637(3) 1.1795(2) 0.0078(2) 0.0503(13) Uani 1 1 d . . .
H12D H -0.8635 1.2177 0.0417 0.075 Uiso 1 1 calc R . .
H12E H -0.9176 1.1510 0.0015 0.075 Uiso 1 1 calc R . .
H12F H -0.8596 1.1886 -0.0283 0.075 Uiso 1 1 calc R . .
C121 C -0.7816(3) 1.09253(19) -0.0322(2) 0.0441(12) Uani 1 1 d . . .
H12G H -0.7701 1.1038 -0.0662 0.066 Uiso 1 1 calc R . .
H12H H -0.8369 1.0642 -0.0433 0.066 Uiso 1 1 calc R . .
H12I H -0.7348 1.0725 -0.0214 0.066 Uiso 1 1 calc R . .
C122 C -0.4939(3) 1.24223(19) 0.1570(2) 0.0425(12) Uani 1 1 d . . .
H122 H -0.5202 1.2146 0.1759 0.051 Uiso 1 1 calc R . .
C123 C -0.4134(3) 1.2184(3) 0.1357(3) 0.0838(19) Uani 1 1 d . . .
H12J H -0.4301 1.1773 0.1044 0.126 Uiso 1 1 calc R . .
H12K H -0.3747 1.2165 0.1694 0.126 Uiso 1 1 calc R . .
H12L H -0.3833 1.2461 0.1195 0.126 Uiso 1 1 calc R . .
C124 C -0.4727(4) 1.3070(2) 0.2050(3) 0.0779(19) Uani 1 1 d . . .
H12M H -0.4483 1.3357 0.1878 0.117 Uiso 1 1 calc R . .
H12N H -0.4305 1.3076 0.2383 0.117 Uiso 1 1 calc R . .
H12O H -0.5259 1.3192 0.2196 0.117 Uiso 1 1 calc R . .
C125 C -0.7305(2) 1.00289(16) 0.14691(18) 0.0267(9) Uani 1 1 d . . .
C126 C -0.8041(2) 0.96693(17) 0.10480(19) 0.0326(10) Uani 1 1 d . . .
C127 C -0.8378(3) 0.91047(19) 0.1076(2) 0.0419(12) Uani 1 1 d . . .
H127 H -0.8878 0.8857 0.0800 0.050 Uiso 1 1 calc R . .
C128 C -0.7996(3) 0.8905(2) 0.1493(2) 0.0509(13) Uani 1 1 d . . .
H128 H -0.8229 0.8519 0.1501 0.061 Uiso 1 1 calc R . .
C129 C -0.7288(3) 0.9254(2) 0.1896(2) 0.0467(13) Uani 1 1 d . . .
H129 H -0.7034 0.9110 0.2185 0.056 Uiso 1 1 calc R . .
C130 C -0.6925(2) 0.98217(18) 0.18929(19) 0.0342(10) Uani 1 1 d . . .
C131 C -0.8465(3) 0.9872(2) 0.0576(2) 0.0412(12) Uani 1 1 d . . .
H131 H -0.8003 1.0138 0.0486 0.049 Uiso 1 1 calc R . .
C132 C -0.8850(3) 0.9337(2) -0.0012(2) 0.0533(13) Uani 1 1 d . . .
H13D H -0.9380 0.9113 0.0039 0.080 Uiso 1 1 calc R . .
H13E H -0.8429 0.9059 -0.0124 0.080 Uiso 1 1 calc R . .
H13F H -0.8988 0.9496 -0.0328 0.080 Uiso 1 1 calc R . .
C133 C -0.9159(3) 1.0254(2) 0.0787(2) 0.0511(13) Uani 1 1 d . . .
H13G H -0.9640 1.0001 0.0858 0.077 Uiso 1 1 calc R . .
H13H H -0.9373 1.0407 0.0479 0.077 Uiso 1 1 calc R . .
H13I H -0.8913 1.0603 0.1159 0.077 Uiso 1 1 calc R . .
C134 C -0.6141(3) 1.0204(2) 0.2355(2) 0.0420(11) Uani 1 1 d . . .
H134 H -0.6036 1.0612 0.2315 0.050 Uiso 1 1 calc R . .
C135 C -0.6290(3) 1.0321(2) 0.2992(2) 0.0578(14) Uani 1 1 d . . .
H13J H -0.6826 1.0490 0.3054 0.087 Uiso 1 1 calc R . .
H13K H -0.5800 1.0615 0.3274 0.087 Uiso 1 1 calc R . .
H13L H -0.6338 0.9934 0.3059 0.087 Uiso 1 1 calc R . .
C136 C -0.5330(3) 0.9914(2) 0.2236(2) 0.0594(14) Uani 1 1 d . . .
H13M H -0.4825 1.0191 0.2516 0.089 Uiso 1 1 calc R . .
H13N H -0.5245 0.9843 0.1824 0.089 Uiso 1 1 calc R . .
H13O H -0.5400 0.9522 0.2293 0.089 Uiso 1 1 calc R . .
C137 C -0.2915(3) 1.0669(2) 0.0721(2) 0.0455(12) Uani 1 1 d . . .
H13P H -0.2849 1.1078 0.0691 0.055 Uiso 1 1 calc R . .
H13Q H -0.2764 1.0369 0.0357 0.055 Uiso 1 1 calc R . .
C138 C -0.2346(3) 1.0690(2) 0.1274(2) 0.0563(14) Uani 1 1 d . . .
H13R H -0.2226 1.0277 0.1237 0.068 Uiso 1 1 calc R . .
H13S H -0.1790 1.0973 0.1361 0.068 Uiso 1 1 calc R . .
C139 C -0.2895(3) 1.0924(2) 0.1738(2) 0.0620(15) Uani 1 1 d . . .
H13T H -0.2848 1.1376 0.1874 0.074 Uiso 1 1 calc R . .
H13U H -0.2729 1.0814 0.2089 0.074 Uiso 1 1 calc R . .
C140 C -0.3795(3) 1.0608(3) 0.1420(2) 0.0614(15) Uani 1 1 d . . .
H14A H -0.3945 1.0221 0.1486 0.074 Uiso 1 1 calc R . .
H14B H -0.4224 1.0876 0.1568 0.074 Uiso 1 1 calc R . .
C141 C -0.5442(3) 1.1146(2) -0.0468(2) 0.0483(13) Uani 1 1 d . . .
H14C H -0.5548 1.1437 -0.0082 0.058 Uiso 1 1 calc R . .
H14D H -0.5994 1.0867 -0.0685 0.058 Uiso 1 1 calc R . .
C142 C -0.5099(3) 1.1484(2) -0.0834(2) 0.0541(14) Uani 1 1 d . . .
H14E H -0.5244 1.1230 -0.1267 0.065 Uiso 1 1 calc R . .
H14F H -0.5328 1.1873 -0.0756 0.065 Uiso 1 1 calc R . .
C143 C -0.4155(3) 1.1600(2) -0.0621(3) 0.0714(18) Uani 1 1 d . . .
H14G H -0.3984 1.1988 -0.0266 0.086 Uiso 1 1 calc R . .
H14H H -0.3831 1.1631 -0.0939 0.086 Uiso 1 1 calc R . .
C144 C -0.3971(3) 1.1062(2) -0.0464(2) 0.0540(14) Uani 1 1 d . . .
H14I H -0.3755 1.0759 -0.0794 0.065 Uiso 1 1 calc R . .
H14J H -0.3530 1.1198 -0.0097 0.065 Uiso 1 1 calc R . .
C145 C 0.0683(3) 0.2909(3) 0.3851(3) 0.0664(16) Uani 1 1 d . . .
C146 C 0.0722(4) 0.2990(3) 0.4445(3) 0.0716(17) Uani 1 1 d . . .
H146 H 0.0386 0.3261 0.4682 0.086 Uiso 1 1 calc R . .
C147 C 0.1240(4) 0.2686(3) 0.4705(3) 0.0726(17) Uani 1 1 d . . .
H147 H 0.1254 0.2742 0.5114 0.087 Uiso 1 1 calc R . .
C148 C 0.1725(4) 0.2307(3) 0.4370(3) 0.0810(19) Uani 1 1 d . . .
H148 H 0.2092 0.2100 0.4541 0.097 Uiso 1 1 calc R . .
C149 C 0.1676(5) 0.2226(3) 0.3768(3) 0.090(2) Uani 1 1 d . . .
H149 H 0.2013 0.1958 0.3531 0.108 Uiso 1 1 calc R . .
C150 C 0.1165(4) 0.2517(3) 0.3511(3) 0.0797(18) Uani 1 1 d . . .
H150 H 0.1141 0.2451 0.3099 0.096 Uiso 1 1 calc R . .
C151 C 0.0128(4) 0.3252(3) 0.3580(3) 0.096(2) Uani 1 1 d . . .
H15D H -0.0473 0.3037 0.3468 0.144 Uiso 1 1 calc R . .
H15E H 0.0342 0.3275 0.3223 0.144 Uiso 1 1 calc R . .
H15F H 0.0153 0.3669 0.3873 0.144 Uiso 1 1 calc R . .
C152 C 0.2324(4) 0.7746(3) 0.2814(3) 0.0729(17) Uani 1 1 d . . .
C153 C 0.2858(5) 0.7418(3) 0.3004(3) 0.0755(18) Uani 1 1 d . . .
H153 H 0.2708 0.6984 0.2876 0.091 Uiso 1 1 calc R . .
C154 C 0.3650(6) 0.7735(4) 0.3399(3) 0.100(2) Uani 1 1 d . . .
H154 H 0.4018 0.7505 0.3537 0.120 Uiso 1 1 calc R . .
C155 C 0.3895(5) 0.8341(4) 0.3583(3) 0.098(2) Uani 1 1 d . . .
H155 H 0.4438 0.8544 0.3830 0.117 Uiso 1 1 calc R . .
C156 C 0.3293(5) 0.8667(3) 0.3385(3) 0.0844(19) Uani 1 1 d . . .
H156 H 0.3432 0.9102 0.3524 0.101 Uiso 1 1 calc R . .
C157 C 0.2540(4) 0.8386(2) 0.3013(3) 0.0680(17) Uani 1 1 d . . .
H157 H 0.2161 0.8618 0.2887 0.082 Uiso 1 1 calc R . .
C158 C 0.1524(4) 0.7419(3) 0.2405(3) 0.103(2) Uani 1 1 d U . .
H15G H 0.1622 0.7021 0.2131 0.155 Uiso 1 1 calc R . .
H15H H 0.1336 0.7662 0.2174 0.155 Uiso 1 1 calc R . .
H15I H 0.1074 0.7353 0.2634 0.155 Uiso 1 1 calc R . .
C159 C -0.2179(4) 0.7278(3) 0.2175(3) 0.0740(17) Uani 1 1 d . . .
C160 C -0.2715(6) 0.7563(4) 0.1959(4) 0.104(3) Uani 1 1 d . . .
H160 H -0.2544 0.7988 0.2040 0.125 Uiso 1 1 calc R . .
C161 C -0.3500(6) 0.7277(4) 0.1626(3) 0.107(2) Uani 1 1 d . . .
H161 H -0.3861 0.7495 0.1465 0.128 Uiso 1 1 calc R . .
C162 C -0.3775(5) 0.6659(4) 0.1519(3) 0.091(2) Uani 1 1 d . . .
H162 H -0.4334 0.6458 0.1296 0.109 Uiso 1 1 calc R . .
C163 C -0.3235(5) 0.6338(4) 0.1739(3) 0.092(2) Uani 1 1 d . . .
H163 H -0.3419 0.5915 0.1662 0.111 Uiso 1 1 calc R . .
C164 C -0.2395(4) 0.6644(3) 0.2084(3) 0.0777(18) Uani 1 1 d . . .
H164 H -0.2008 0.6438 0.2241 0.093 Uiso 1 1 calc R . .
C165 C -0.1327(5) 0.7607(3) 0.2555(4) 0.127(3) Uani 1 1 d U . .
H16D H -0.0929 0.7702 0.2305 0.190 Uiso 1 1 calc R . .
H16E H -0.1083 0.7346 0.2746 0.190 Uiso 1 1 calc R . .
H16F H -0.1408 0.7990 0.2864 0.190 Uiso 1 1 calc R . .
C166 C -0.0928(7) 1.2373(5) 0.1367(6) 0.073(4) Uiso 0.549(8) 1 d PD A 1
C167 C -0.0396(14) 1.2315(11) 0.0985(8) 0.111(11) Uiso 0.549(8) 1 d PD A 1
H167 H 0.0168 1.2229 0.1072 0.134 Uiso 0.549(8) 1 calc PR A 1
C168 C -0.0664(6) 1.2381(4) 0.0452(5) 0.066(3) Uiso 0.549(8) 1 d PD A 1
H168 H -0.0242 1.2400 0.0205 0.079 Uiso 0.549(8) 1 calc PR A 1
C169 C -0.1466(7) 1.2418(5) 0.0264(6) 0.067(3) Uiso 0.549(8) 1 d PD A 1
H169 H -0.1642 1.2429 -0.0120 0.080 Uiso 0.549(8) 1 calc PR A 1
C170 C -0.2061(8) 1.2440(5) 0.0681(6) 0.074(4) Uiso 0.549(8) 1 d PD A 1
H170 H -0.2644 1.2482 0.0579 0.088 Uiso 0.549(8) 1 calc PR A 1
C171 C -0.1805(7) 1.2404(5) 0.1194(7) 0.075(4) Uiso 0.549(8) 1 d PD A 1
H171 H -0.2210 1.2398 0.1455 0.090 Uiso 0.549(8) 1 calc PR A 1
C172 C -0.0609(13) 1.2344(8) 0.1972(7) 0.117(5) Uiso 0.549(8) 1 d PD A 1
H17A H -0.1005 1.2032 0.2039 0.176 Uiso 0.549(8) 1 calc PR A 1
H17B H -0.0590 1.2746 0.2289 0.176 Uiso 0.549(8) 1 calc PR A 1
H17C H -0.0027 1.2236 0.1977 0.176 Uiso 0.549(8) 1 calc PR A 1
C173 C -0.1266(9) 1.2359(7) 0.0908(7) 0.092(5) Uiso 0.451(8) 1 d PD A 2
C174 C -0.1531(12) 1.2423(7) 0.1447(7) 0.079(5) Uiso 0.451(8) 1 d PD A 2
H174 H -0.2068 1.2557 0.1519 0.094 Uiso 0.451(8) 1 calc PR A 2
C175 C -0.1076(11) 1.2307(9) 0.1851(10) 0.114(7) Uiso 0.451(8) 1 d PD A 2
H175 H -0.1305 1.2312 0.2199 0.137 Uiso 0.451(8) 1 calc PR A 2
C176 C -0.0194(10) 1.2166(9) 0.1783(8) 0.106(6) Uiso 0.451(8) 1 d PD A 2
H176 H 0.0151 1.2088 0.2087 0.127 Uiso 0.451(8) 1 calc PR A 2
C177 C 0.0092(8) 1.2150(6) 0.1317(6) 0.072(4) Uiso 0.451(8) 1 d PD A 2
H177 H 0.0643 1.2037 0.1251 0.086 Uiso 0.451(8) 1 calc PR A 2
C178 C -0.0437(10) 1.2308(9) 0.0877(9) 0.054(6) Uiso 0.451(8) 1 d PD A 2
H178 H -0.0186 1.2377 0.0563 0.065 Uiso 0.451(8) 1 calc PR A 2
C179 C -0.1836(13) 1.2427(9) 0.0406(9) 0.102(6) Uiso 0.451(8) 1 d PD A 2
H17D H -0.1477 1.2543 0.0146 0.153 Uiso 0.451(8) 1 calc PR A 2
H17E H -0.2185 1.2746 0.0569 0.153 Uiso 0.451(8) 1 calc PR A 2
H17F H -0.2221 1.2036 0.0172 0.153 Uiso 0.451(8) 1 calc PR A 2
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.2262 0.3064 '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'
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
N2 Ga1 N1 82.47(13) . .
N2 Ga1 Ca1 137.01(9) . .
N1 Ga1 Ca1 140.40(9) . .
N3 Ga2 N4 82.43(12) . .
N3 Ga2 Ca2 135.94(8) . .
N4 Ga2 Ca2 141.61(9) . .
N5 Ga3 N6 82.56(13) . .
N5 Ga3 Ca3 136.73(9) . .
N6 Ga3 Ca3 140.71(9) . .
N7 Ga4 N8 82.60(12) . .
N7 Ga4 Ca4 136.49(9) . .
N8 Ga4 Ca4 140.84(9) . .
O2 Ca1 O2 180.000(1) 2_666 .
O2 Ca1 O1 93.56(10) 2_666 .
O2 Ca1 O1 86.44(10) . .
O2 Ca1 O1 86.44(10) 2_666 2_666
O2 Ca1 O1 93.56(10) . 2_666
O1 Ca1 O1 180.0 . 2_666
O2 Ca1 Ga1 91.52(7) 2_666 2_666
O2 Ca1 Ga1 88.48(7) . 2_666
O1 Ca1 Ga1 86.64(8) . 2_666
O1 Ca1 Ga1 93.36(8) 2_666 2_666
O2 Ca1 Ga1 88.48(7) 2_666 .
O2 Ca1 Ga1 91.52(7) . .
O1 Ca1 Ga1 93.36(8) . .
O1 Ca1 Ga1 86.64(8) 2_666 .
Ga1 Ca1 Ga1 180.000(1) 2_666 .
O4 Ca2 O4 180.00(15) . 2_565
O4 Ca2 O3 86.92(10) . .
O4 Ca2 O3 93.08(10) 2_565 .
O4 Ca2 O3 93.08(10) . 2_565
O4 Ca2 O3 86.92(10) 2_565 2_565
O3 Ca2 O3 180.00(12) . 2_565
O4 Ca2 Ga2 87.79(7) . 2_565
O4 Ca2 Ga2 92.21(7) 2_565 2_565
O3 Ca2 Ga2 88.36(7) . 2_565
O3 Ca2 Ga2 91.64(7) 2_565 2_565
O4 Ca2 Ga2 92.21(7) . .
O4 Ca2 Ga2 87.79(7) 2_565 .
O3 Ca2 Ga2 91.64(7) . .
O3 Ca2 Ga2 88.36(7) 2_565 .
Ga2 Ca2 Ga2 180.000(14) 2_565 .
O5 Ca3 O5 180.00(12) 2_576 .
O5 Ca3 O6 90.43(10) 2_576 2_576
O5 Ca3 O6 89.57(10) . 2_576
O5 Ca3 O6 89.57(10) 2_576 .
O5 Ca3 O6 90.43(10) . .
O6 Ca3 O6 180.000(1) 2_576 .
O5 Ca3 Ga3 92.63(7) 2_576 .
O5 Ca3 Ga3 87.37(7) . .
O6 Ca3 Ga3 89.24(8) 2_576 .
O6 Ca3 Ga3 90.76(8) . .
O5 Ca3 Ga3 87.37(7) 2_576 2_576
O5 Ca3 Ga3 92.63(7) . 2_576
O6 Ca3 Ga3 90.76(8) 2_576 2_576
O6 Ca3 Ga3 89.24(8) . 2_576
Ga3 Ca3 Ga3 180.000(1) . 2_576
O8 Ca4 O8 180.00(11) . 2_475
O8 Ca4 O7 88.10(10) . 2_475
O8 Ca4 O7 91.90(10) 2_475 2_475
O8 Ca4 O7 91.90(10) . .
O8 Ca4 O7 88.10(10) 2_475 .
O7 Ca4 O7 180.00(12) 2_475 .
O8 Ca4 Ga4 88.33(7) . 2_475
O8 Ca4 Ga4 91.67(7) 2_475 2_475
O7 Ca4 Ga4 88.50(7) 2_475 2_475
O7 Ca4 Ga4 91.50(7) . 2_475
O8 Ca4 Ga4 91.67(7) . .
O8 Ca4 Ga4 88.33(7) 2_475 .
O7 Ca4 Ga4 91.50(7) 2_475 .
O7 Ca4 Ga4 88.49(7) . .
Ga4 Ca4 Ga4 180.0 2_475 .
C29 O1 C32 104.4(4) . .
C29 O1 Ca1 129.7(3) . .
C32 O1 Ca1 125.6(3) . .
C36 O2 C33 109.0(3) . .
C36 O2 Ca1 125.8(2) . .
C33 O2 Ca1 125.2(2) . .
C65 O3 C68 107.3(3) . .
C65 O3 Ca2 126.2(2) . .
C68 O3 Ca2 126.3(2) . .
C72 O4 C69 108.7(3) . .
C72 O4 Ca2 126.8(2) . .
C69 O4 Ca2 124.1(2) . .
C101 O5 C104 106.2(3) . .
C101 O5 Ca3 121.1(2) . .
C104 O5 Ca3 132.7(2) . .
C105 O6 C108 108.8(4) . .
C105 O6 Ca3 127.7(3) . .
C108 O6 Ca3 123.0(3) . .
C140 O7 C137 108.1(3) . .
C140 O7 Ca4 126.1(2) . .
C137 O7 Ca4 125.8(2) . .
C144 O8 C141 108.8(3) . .
C144 O8 Ca4 126.4(2) . .
C141 O8 Ca4 124.5(2) . .
C1 N1 C5 120.3(3) . .
C1 N1 Ga1 113.4(2) . .
C5 N1 Ga1 125.7(3) . .
C2 N2 C17 118.5(3) . .
C2 N2 Ga1 114.0(2) . .
C17 N2 Ga1 124.6(2) . .
C37 N3 C41 117.6(3) . .
C37 N3 Ga2 114.0(2) . .
C41 N3 Ga2 124.8(2) . .
C38 N4 C53 120.1(3) . .
C38 N4 Ga2 113.8(2) . .
C53 N4 Ga2 125.8(2) . .
C73 N5 C77 118.5(3) . .
C73 N5 Ga3 114.1(2) . .
C77 N5 Ga3 124.3(3) . .
C74 N6 C89 118.4(3) . .
C74 N6 Ga3 113.1(2) . .
C89 N6 Ga3 128.4(2) . .
C109 N7 C113 119.1(3) . .
C109 N7 Ga4 114.1(2) . .
C113 N7 Ga4 125.9(3) . .
C110 N8 C125 118.4(3) . .
C110 N8 Ga4 113.5(2) . .
C125 N8 Ga4 126.4(2) . .
C2 C1 N1 115.4(3) . .
C2 C1 C3 123.9(4) . .
N1 C1 C3 120.7(3) . .
C1 C2 N2 114.8(3) . .
C1 C2 C4 125.7(4) . .
N2 C2 C4 119.3(3) . .
C10 C5 C6 120.1(3) . .
C10 C5 N1 119.9(3) . .
C6 C5 N1 120.0(3) . .
C7 C6 C5 118.4(4) . .
C7 C6 C11 119.0(4) . .
C5 C6 C11 122.6(4) . .
C8 C7 C6 122.1(4) . .
C7 C8 C9 119.3(4) . .
C8 C9 C10 121.5(4) . .
C9 C10 C5 118.7(3) . .
C9 C10 C14 120.3(4) . .
C5 C10 C14 121.0(3) . .
C6 C11 C13 111.8(4) . .
C6 C11 C12 111.3(4) . .
C13 C11 C12 110.2(4) . .
C16 C14 C10 111.9(4) . .
C16 C14 C15 109.6(4) . .
C10 C14 C15 113.6(4) . .
C22 C17 C18 120.1(3) . .
C22 C17 N2 120.1(3) . .
C18 C17 N2 119.8(3) . .
C19 C18 C17 118.7(4) . .
C19 C18 C23 120.5(3) . .
C17 C18 C23 120.7(3) . .
C18 C19 C20 121.7(4) . .
C21 C20 C19 119.6(4) . .
C20 C21 C22 120.9(4) . .
C21 C22 C17 119.0(4) . .
C21 C22 C26 119.8(4) . .
C17 C22 C26 121.3(3) . .
C18 C23 C25 113.2(3) . .
C18 C23 C24 110.7(4) . .
C25 C23 C24 110.5(3) . .
C22 C26 C28 112.1(4) . .
C22 C26 C27 111.1(4) . .
C28 C26 C27 111.2(4) . .
O1 C29 C30 106.2(4) . .
C31 C30 C29 104.2(4) . .
C32 C31 C30 104.8(5) . .
O1 C32 C31 108.0(5) . .
O2 C33 C34 104.7(4) . .
C35 C34 C33 105.9(4) . .
C34 C35 C36 105.8(4) . .
O2 C36 C35 106.6(4) . .
C38 C37 N3 114.6(3) . .
C38 C37 C39 126.1(3) . .
N3 C37 C39 119.2(3) . .
C37 C38 N4 115.2(3) . .
C37 C38 C40 124.1(3) . .
N4 C38 C40 120.7(3) . .
C46 C41 C42 120.6(3) . .
C46 C41 N3 119.3(3) . .
C42 C41 N3 120.1(3) . .
C43 C42 C41 118.5(4) . .
C43 C42 C47 121.3(4) . .
C41 C42 C47 120.2(3) . .
C44 C43 C42 121.1(4) . .
C45 C44 C43 120.0(4) . .
C44 C45 C46 121.8(4) . .
C45 C46 C41 118.0(4) . .
C45 C46 C50 120.3(4) . .
C41 C46 C50 121.7(3) . .
C42 C47 C48 110.8(4) . .
C42 C47 C49 113.7(4) . .
C48 C47 C49 110.2(4) . .
C52 C50 C46 112.8(4) . .
C52 C50 C51 110.4(4) . .
C46 C50 C51 111.4(4) . .
C58 C53 C54 119.9(3) . .
C58 C53 N4 120.9(4) . .
C54 C53 N4 119.1(3) . .
C55 C54 C53 118.4(3) . .
C55 C54 C59 120.9(4) . .
C53 C54 C59 120.7(3) . .
C56 C55 C54 121.8(4) . .
C57 C56 C55 119.7(4) . .
C56 C57 C58 121.3(4) . .
C57 C58 C53 118.8(4) . .
C57 C58 C62 120.1(3) . .
C53 C58 C62 121.1(3) . .
C61 C59 C54 111.4(3) . .
C61 C59 C60 109.8(3) . .
C54 C59 C60 113.7(3) . .
C58 C62 C64 109.6(4) . .
C58 C62 C63 113.8(3) . .
C64 C62 C63 110.4(3) . .
C66 C65 O3 108.6(4) . .
C65 C66 C67 107.5(5) . .
C66 C67 C68 102.8(4) . .
O3 C68 C67 106.5(4) . .
O4 C69 C70 106.5(4) . .
C71 C70 C69 106.8(5) . .
C70 C71 C72 103.7(4) . .
O4 C72 C71 105.9(3) . .
C74 C73 N5 114.7(3) . .
C74 C73 C75 125.8(4) . .
N5 C73 C75 119.3(3) . .
C73 C74 N6 115.5(3) . .
C73 C74 C76 124.5(3) . .
N6 C74 C76 119.9(3) . .
C82 C77 C78 120.6(4) . .
C82 C77 N5 119.9(4) . .
C78 C77 N5 119.5(3) . .
C79 C78 C77 118.9(4) . .
C79 C78 C83 119.9(4) . .
C77 C78 C83 121.2(4) . .
C80 C79 C78 120.7(4) . .
C81 C80 C79 120.2(4) . .
C80 C81 C82 121.1(4) . .
C81 C82 C77 118.5(4) . .
C81 C82 C86 121.1(4) . .
C77 C82 C86 120.5(4) . .
C84 C83 C85 110.5(4) . .
C84 C83 C78 113.7(4) . .
C85 C83 C78 111.9(3) . .
C82 C86 C87 112.7(4) . .
C82 C86 C88 110.4(4) . .
C87 C86 C88 112.0(4) . .
C90 C89 C94 119.5(3) . .
C90 C89 N6 120.1(3) . .
C94 C89 N6 120.3(4) . .
C91 C90 C89 119.7(4) . .
C91 C90 C95 119.4(4) . .
C89 C90 C95 120.9(4) . .
C92 C91 C90 120.7(5) . .
C91 C92 C93 120.2(4) . .
C92 C93 C94 121.0(4) . .
C93 C94 C89 118.7(4) . .
C93 C94 C98 120.0(4) . .
C89 C94 C98 121.3(3) . .
C90 C95 C97 111.2(4) . .
C90 C95 C96 113.5(4) . .
C97 C95 C96 109.8(4) . .
C99 C98 C94 114.1(4) . .
C99 C98 C100 109.2(4) . .
C94 C98 C100 113.1(4) . .
O5 C101 C102 105.9(4) . .
C103 C102 C101 106.6(5) . .
C102 C103 C104 105.2(4) . .
O5 C104 C103 106.9(4) . .
O6 C105 C106 106.8(5) . .
C107 C106 C105 108.8(6) . .
C106 C107 C108 107.6(6) . .
O6 C108 C107 103.5(5) . .
C110 C109 N7 114.4(3) . .
C110 C109 C111 125.7(4) . .
N7 C109 C111 119.8(3) . .
C109 C110 N8 115.3(3) . .
C109 C110 C112 125.0(4) . .
N8 C110 C112 119.5(3) . .
C118 C113 C114 119.7(3) . .
C118 C113 N7 120.4(3) . .
C114 C113 N7 119.8(3) . .
C113 C114 C115 119.0(3) . .
C113 C114 C119 121.0(3) . .
C115 C114 C119 120.0(4) . .
C116 C115 C114 120.8(4) . .
C117 C116 C115 119.9(4) . .
C116 C117 C118 121.5(4) . .
C117 C118 C113 118.9(4) . .
C117 C118 C122 120.1(3) . .
C113 C118 C122 121.0(3) . .
C121 C119 C120 111.0(4) . .
C121 C119 C114 111.1(3) . .
C120 C119 C114 112.7(3) . .
C123 C122 C118 111.4(4) . .
C123 C122 C124 112.3(4) . .
C118 C122 C124 111.6(4) . .
C130 C125 C126 120.4(3) . .
C130 C125 N8 120.6(3) . .
C126 C125 N8 119.0(3) . .
C127 C126 C125 118.0(4) . .
C127 C126 C131 119.8(4) . .
C125 C126 C131 122.2(3) . .
C128 C127 C126 121.0(4) . .
C129 C128 C127 120.6(4) . .
C128 C129 C130 121.1(4) . .
C125 C130 C129 118.9(4) . .
C125 C130 C134 121.3(3) . .
C129 C130 C134 119.7(4) . .
C126 C131 C133 112.8(4) . .
C126 C131 C132 113.2(4) . .
C133 C131 C132 109.1(4) . .
C130 C134 C135 112.5(4) . .
C130 C134 C136 111.3(4) . .
C135 C134 C136 110.7(4) . .
O7 C137 C138 105.2(4) . .
C139 C138 C137 101.3(4) . .
C138 C139 C140 103.4(4) . .
O7 C140 C139 106.2(4) . .
O8 C141 C142 106.1(3) . .
C143 C142 C141 102.3(4) . .
C142 C143 C144 105.8(4) . .
O8 C144 C143 105.7(4) . .
C150 C145 C146 119.1(6) . .
C150 C145 C151 120.4(7) . .
C146 C145 C151 120.5(6) . .
C145 C146 C147 121.3(6) . .
C148 C147 C146 119.4(6) . .
C147 C148 C149 118.8(7) . .
C150 C149 C148 122.1(7) . .
C149 C150 C145 119.4(7) . .
C153 C152 C157 120.4(6) . .
C153 C152 C158 118.4(6) . .
C157 C152 C158 121.1(7) . .
C152 C153 C154 118.8(6) . .
C155 C154 C153 122.8(7) . .
C154 C155 C156 116.1(7) . .
C157 C156 C155 123.0(6) . .
C156 C157 C152 118.9(6) . .
C160 C159 C164 122.1(7) . .
C160 C159 C165 121.7(8) . .
C164 C159 C165 116.1(7) . .
C159 C160 C161 122.6(9) . .
C160 C161 C162 119.6(9) . .
C163 C162 C161 120.0(8) . .
C162 C163 C164 120.0(7) . .
C159 C164 C163 115.7(6) . .
C167 C166 C171 119.8(15) . .
C167 C166 C172 118.7(13) . .
C171 C166 C172 121.3(14) . .
C166 C167 C168 118.9(17) . .
C169 C168 C167 124.1(13) . .
C168 C169 C170 115.4(11) . .
C171 C170 C169 120.7(12) . .
C170 C171 C166 120.4(13) . .
C178 C173 C174 116.8(17) . .
C178 C173 C179 120.4(16) . .
C174 C173 C179 122.3(16) . .
C175 C174 C173 121.9(19) . .
C174 C175 C176 120.4(19) . .
C177 C176 C175 119.0(17) . .
C176 C177 C178 118.7(15) . .
C173 C178 C177 121.1(16) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ga1 N2 1.926(3) .
Ga1 N1 1.941(3) .
Ga1 Ca1 3.1988(12) .
Ga2 N3 1.927(3) .
Ga2 N4 1.939(3) .
Ga2 Ca2 3.2528(14) .
Ga3 N5 1.929(3) .
Ga3 N6 1.938(3) .
Ga3 Ca3 3.2193(13) .
Ga4 N7 1.929(3) .
Ga4 N8 1.931(3) .
Ga4 Ca4 3.1919(11) .
Ca1 O2 2.355(2) 2_666
Ca1 O2 2.355(2) .
Ca1 O1 2.383(3) .
Ca1 O1 2.383(3) 2_666
Ca1 Ga1 3.1988(12) 2_666
Ca2 O4 2.379(3) .
Ca2 O4 2.379(3) 2_565
Ca2 O3 2.385(3) .
Ca2 O3 2.385(3) 2_565
Ca2 Ga2 3.2528(14) 2_565
Ca3 O5 2.375(3) 2_576
Ca3 O5 2.375(3) .
Ca3 O6 2.376(3) 2_576
Ca3 O6 2.376(3) .
Ca3 Ga3 3.2193(13) 2_576
Ca4 O8 2.360(2) .
Ca4 O8 2.360(2) 2_475
Ca4 O7 2.391(3) 2_475
Ca4 O7 2.391(3) .
Ca4 Ga4 3.1919(12) 2_475
O1 C29 1.426(5) .
O1 C32 1.428(6) .
O2 C36 1.441(5) .
O2 C33 1.458(5) .
O3 C65 1.442(5) .
O3 C68 1.451(5) .
O4 C72 1.430(5) .
O4 C69 1.443(5) .
O5 C101 1.430(5) .
O5 C104 1.449(5) .
O6 C105 1.427(6) .
O6 C108 1.437(6) .
O7 C140 1.443(5) .
O7 C137 1.446(5) .
O8 C144 1.439(5) .
O8 C141 1.448(5) .
N1 C1 1.408(5) .
N1 C5 1.430(4) .
N2 C2 1.412(5) .
N2 C17 1.434(4) .
N3 C37 1.418(4) .
N3 C41 1.428(4) .
N4 C38 1.406(4) .
N4 C53 1.425(4) .
N5 C73 1.408(5) .
N5 C77 1.422(5) .
N6 C74 1.415(5) .
N6 C89 1.420(4) .
N7 C109 1.405(5) .
N7 C113 1.431(4) .
N8 C110 1.408(5) .
N8 C125 1.441(4) .
C1 C2 1.353(5) .
C1 C3 1.501(5) .
C2 C4 1.502(5) .
C5 C10 1.403(5) .
C5 C6 1.412(5) .
C6 C7 1.394(5) .
C6 C11 1.510(6) .
C7 C8 1.370(6) .
C8 C9 1.376(6) .
C9 C10 1.401(5) .
C10 C14 1.523(5) .
C11 C13 1.537(7) .
C11 C12 1.541(7) .
C14 C16 1.517(6) .
C14 C15 1.526(6) .
C17 C22 1.402(5) .
C17 C18 1.410(5) .
C18 C19 1.380(5) .
C18 C23 1.518(5) .
C19 C20 1.381(6) .
C20 C21 1.377(6) .
C21 C22 1.399(5) .
C22 C26 1.514(6) .
C23 C25 1.522(6) .
C23 C24 1.524(6) .
C26 C28 1.525(7) .
C26 C27 1.530(7) .
C29 C30 1.523(6) .
C30 C31 1.506(8) .
C31 C32 1.448(7) .
C33 C34 1.505(6) .
C34 C35 1.434(7) .
C35 C36 1.476(6) .
C37 C38 1.358(5) .
C37 C39 1.490(5) .
C38 C40 1.511(5) .
C41 C46 1.411(5) .
C41 C42 1.412(5) .
C42 C43 1.397(5) .
C42 C47 1.513(5) .
C43 C44 1.387(6) .
C44 C45 1.362(6) .
C45 C46 1.406(5) .
C46 C50 1.520(6) .
C47 C48 1.517(6) .
C47 C49 1.527(6) .
C50 C52 1.516(6) .
C50 C51 1.529(6) .
C53 C58 1.408(5) .
C53 C54 1.412(5) .
C54 C55 1.389(5) .
C54 C59 1.527(5) .
C55 C56 1.378(5) .
C56 C57 1.364(6) .
C57 C58 1.401(5) .
C58 C62 1.510(6) .
C59 C61 1.527(5) .
C59 C60 1.531(6) .
C62 C64 1.532(6) .
C62 C63 1.537(5) .
C65 C66 1.413(7) .
C66 C67 1.474(7) .
C67 C68 1.503(6) .
C69 C70 1.486(7) .
C70 C71 1.440(7) .
C71 C72 1.513(6) .
C73 C74 1.352(5) .
C73 C75 1.505(5) .
C74 C76 1.505(5) .
C77 C82 1.406(5) .
C77 C78 1.410(6) .
C78 C79 1.396(6) .
C78 C83 1.518(5) .
C79 C80 1.382(6) .
C80 C81 1.382(6) .
C81 C82 1.399(6) .
C82 C86 1.509(6) .
C83 C84 1.503(7) .
C83 C85 1.504(6) .
C86 C87 1.536(6) .
C86 C88 1.537(7) .
C89 C90 1.404(6) .
C89 C94 1.409(5) .
C90 C91 1.391(6) .
C90 C95 1.515(6) .
C91 C92 1.365(7) .
C92 C93 1.383(7) .
C93 C94 1.393(5) .
C94 C98 1.532(6) .
C95 C97 1.526(6) .
C95 C96 1.537(6) .
C98 C99 1.520(6) .
C98 C100 1.547(6) .
C101 C102 1.470(7) .
C102 C103 1.446(7) .
C103 C104 1.514(7) .
C105 C106 1.453(8) .
C106 C107 1.338(9) .
C107 C108 1.523(9) .
C109 C110 1.364(5) .
C109 C111 1.495(5) .
C110 C112 1.505(5) .
C113 C118 1.401(5) .
C113 C114 1.402(5) .
C114 C115 1.404(5) .
C114 C119 1.527(5) .
C115 C116 1.369(5) .
C116 C117 1.369(6) .
C117 C118 1.394(5) .
C118 C122 1.519(6) .
C119 C121 1.522(6) .
C119 C120 1.527(6) .
C122 C123 1.515(7) .
C122 C124 1.526(6) .
C125 C130 1.393(5) .
C125 C126 1.411(5) .
C126 C127 1.405(5) .
C126 C131 1.508(6) .
C127 C128 1.370(6) .
C128 C129 1.357(6) .
C129 C130 1.400(5) .
C130 C134 1.515(6) .
C131 C133 1.517(6) .
C131 C132 1.529(6) .
C134 C135 1.520(6) .
C134 C136 1.526(6) .
C137 C138 1.506(6) .
C138 C139 1.486(7) .
C139 C140 1.502(7) .
C141 C142 1.494(5) .
C142 C143 1.476(6) .
C143 C144 1.501(6) .
C145 C150 1.369(8) .
C145 C146 1.377(8) .
C145 C151 1.505(8) .
C146 C147 1.386(8) .
C147 C148 1.350(8) .
C148 C149 1.393(8) .
C149 C150 1.352(8) .
C152 C153 1.357(8) .
C152 C157 1.399(7) .
C152 C158 1.453(8) .
C153 C154 1.426(9) .
C154 C155 1.331(9) .
C155 C156 1.433(9) .
C156 C157 1.344(8) .
C159 C160 1.313(8) .
C159 C164 1.428(8) .
C159 C165 1.491(9) .
C160 C161 1.351(9) .
C161 C162 1.396(9) .
C162 C163 1.385(9) .
C163 C164 1.438(9) .
C166 C167 1.300(15) .
C166 C171 1.414(13) .
C166 C172 1.524(14) .
C167 C168 1.381(15) .
C168 C169 1.317(11) .
C169 C170 1.446(14) .
C170 C171 1.299(13) .
C173 C178 1.333(15) .
C173 C174 1.378(15) .
C173 C179 1.497(15) .
C174 C175 1.274(15) .
C175 C176 1.480(17) .
C176 C177 1.253(14) .
C177 C178 1.457(16) .
