#------------------------------------------------------------------------------
#$Date: 2019-11-25 22:55:50 +0200 (Mon, 25 Nov 2019) $
#$Revision: 242005 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/19/4131919.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_4131919
loop_
_publ_author_name
'Wolf, Benjamin M.'
'Stuhl, Christoph'
'Maichle-Mössmer, Cäcilia'
'Anwander, Reiner'
_publ_section_title
;
 Dimethylcalcium.
;
_journal_issue                   6
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2373
_journal_page_last               2383
_journal_paper_doi               10.1021/jacs.7b12984
_journal_volume                  140
_journal_year                    2018
_chemical_formula_sum            'C52.5 H105.5 Ca2 O5'
_chemical_formula_weight         897.02
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 92.0270(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.0501(7)
_cell_length_b                   19.3522(10)
_cell_length_c                   22.1731(11)
_cell_measurement_reflns_used    9937
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.21
_cell_measurement_theta_min      2.592
_cell_volume                     5596.3(5)
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_collection       'APEX3 v2016.5-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution
'XT, VERSION 2014/5,SHELXS-13 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX II DUO'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0466
_diffrn_reflns_av_unetI/netI     0.0260
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            101158
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_min         1.397
_diffrn_source                   'ImuS-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.244
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6851
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.065
_exptl_crystal_description       block
_exptl_crystal_F_000             2002
_exptl_crystal_size_max          0.459
_exptl_crystal_size_mid          0.242
_exptl_crystal_size_min          0.202
_refine_diff_density_max         1.675
_refine_diff_density_min         -0.918
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     874
_refine_ls_number_reflns         12349
_refine_ls_number_restraints     895
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0830
_refine_ls_R_factor_gt           0.0661
_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)+(0.0865P)²+7.9358P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1693
_refine_ls_wR_factor_ref         0.1859
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9835
_reflns_number_total             12349
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja7b12984_si_002.cif
_cod_data_source_block           7_mo_BW379_0m_a
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C52.50 H105.50 Ca2 O5'
_cod_database_code               4131919
_shelx_shelxl_version_number     2014/7
_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   0.896
_shelx_estimated_absorpt_t_max   0.952
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
C1 C 0.4780(2) 0.40049(14) 0.68524(12) 0.0386(6) Uani 1 1 d . U . . .
C6 C 0.3975(3) 0.43860(15) 0.72193(14) 0.0505(8) Uani 1 1 d . U . . .
H6A H 0.4118 0.4883 0.7217 0.076 Uiso 1 1 calc R U . . .
H6B H 0.4004 0.4217 0.7636 0.076 Uiso 1 1 calc R U . . .
H6C H 0.3290 0.4301 0.7039 0.076 Uiso 1 1 calc R U . . .
C11 C 0.1472(2) 0.24193(18) 0.67977(15) 0.0458(7) Uani 1 1 d . U . . .
C12 C 0.0941(2) 0.30452(16) 0.71342(15) 0.0445(7) Uani 1 1 d . U . . .
C13 C 0.1382(3) 0.3200(2) 0.77521(19) 0.0693(11) Uani 1 1 d . U . . .
H13A H 0.0983 0.3568 0.7936 0.104 Uiso 1 1 calc R U . . .
H13B H 0.2096 0.3350 0.7723 0.104 Uiso 1 1 calc R U . . .
H13C H 0.1357 0.2783 0.8002 0.104 Uiso 1 1 calc R U . . .
C14 C 0.1151(4) 0.3668(3) 0.6735(3) 0.0913(15) Uani 1 1 d . U . . .
H14A H 0.1053 0.4094 0.6965 0.137 Uiso 1 1 calc R U . . .
H14B H 0.0677 0.3663 0.6382 0.137 Uiso 1 1 calc R U . . .
H14C H 0.1858 0.3648 0.6601 0.137 Uiso 1 1 calc R U . . .
C15 C -0.0231(3) 0.3007(2) 0.7162(2) 0.0724(12) Uani 1 1 d . U . . .
H15A H -0.0495 0.3448 0.7309 0.109 Uiso 1 1 calc R U . . .
H15B H -0.0420 0.2636 0.7438 0.109 Uiso 1 1 calc R U . . .
H15C H -0.0528 0.2912 0.6759 0.109 Uiso 1 1 calc R U . . .
C26 C 0.4673(2) 0.07659(14) 0.64924(12) 0.0367(6) Uani 1 1 d . U . . .
H26A H 0.3942 0.0728 0.6574 0.055 Uiso 1 1 calc R U . A 1
H26B H 0.4982 0.0304 0.6494 0.055 Uiso 1 1 calc R U . A 1
H26C H 0.4754 0.0981 0.6097 0.055 Uiso 1 1 calc R U . A 1
C31 C 0.3507(2) 0.28726(16) 0.91240(12) 0.0368(6) Uani 1 1 d . U . . .
C32 C 0.3443(3) 0.35910(19) 0.94071(14) 0.0504(8) Uani 1 1 d . U . . .
C36 C 0.3434(2) 0.21846(17) 0.94685(12) 0.0399(6) Uani 1 1 d . U . . .
C40 C 0.3221(3) 0.2038(2) 0.46994(14) 0.0569(8) Uani 1 1 d . U . . .
C101 C 0.0953(5) 0.4992(2) 0.47653(18) 0.0795(13) Uani 1 1 d . U . . .
C102 C 0.0789(5) 0.4746(2) 0.53399(19) 0.0868(15) Uani 1 1 d . U . . .
H102 H 0.1353 0.4568 0.5575 0.104 Uiso 1 1 calc R U . . .
C103 C -0.0145(5) 0.4751(2) 0.55727(19) 0.0888(15) Uani 1 1 d . U . . .
H103 H -0.0244 0.4579 0.5968 0.107 Uiso 1 1 calc R U . . .
C104 C 0.1826(7) 0.5029(4) 0.4531(3) 0.0597(17) Uani 0.5 1 d . U P . .
H10G H 0.2015 0.4574 0.4376 0.090 Uiso 0.5 1 calc R U P . .
H10H H 0.2339 0.5178 0.4837 0.090 Uiso 0.5 1 calc R U P . .
H10I H 0.1797 0.5364 0.4199 0.090 Uiso 0.5 1 calc R U P . .
Ca1 Ca 0.38612(3) 0.26419(2) 0.75381(2) 0.02145(12) Uani 1 1 d . U . . .
Ca2 Ca 0.38095(3) 0.24187(2) 0.62045(2) 0.02284(13) Uani 1 1 d . U . . .
O1 O 0.44412(13) 0.33200(9) 0.67777(7) 0.0288(4) Uani 1 1 d . U . . .
O2 O 0.25382(12) 0.24691(9) 0.69160(8) 0.0292(4) Uani 1 1 d . U . . .
O4 O 0.36562(15) 0.28395(11) 0.85808(8) 0.0385(4) Uani 1 1 d . U . . .
O5 O 0.35830(16) 0.21689(11) 0.52911(8) 0.0398(5) Uani 1 1 d . U . . .
C2 C 0.5907(9) 0.3937(6) 0.7244(6) 0.0328(18) Uani 0.57(3) 1 d . U P B 1
C3 C 0.6876(9) 0.3723(7) 0.6896(6) 0.045(2) Uani 0.57(3) 1 d . U P B 1
H3A H 0.7446 0.3632 0.7185 0.067 Uiso 0.57(3) 1 calc R U P B 1
H3B H 0.7066 0.4098 0.6625 0.067 Uiso 0.57(3) 1 calc R U P B 1
H3C H 0.6726 0.3305 0.6660 0.067 Uiso 0.57(3) 1 calc R U P B 1
C4 C 0.5786(15) 0.3388(7) 0.7739(8) 0.033(2) Uani 0.57(3) 1 d . U P B 1
H4A H 0.6401 0.3383 0.8005 0.050 Uiso 0.57(3) 1 calc R U P B 1
H4B H 0.5692 0.2932 0.7552 0.050 Uiso 0.57(3) 1 calc R U P B 1
H4C H 0.5186 0.3499 0.7975 0.050 Uiso 0.57(3) 1 calc R U P B 1
C5 C 0.6194(12) 0.4619(6) 0.7581(5) 0.045(2) Uani 0.57(3) 1 d . U P B 1
H5A H 0.6879 0.4574 0.7773 0.067 Uiso 0.57(3) 1 calc R U P B 1
H5B H 0.5693 0.4711 0.7891 0.067 Uiso 0.57(3) 1 calc R U P B 1
H5C H 0.6191 0.5003 0.7293 0.067 Uiso 0.57(3) 1 calc R U P B 1
C7 C 0.4926(13) 0.4322(7) 0.6194(6) 0.039(2) Uani 0.57(3) 1 d . U P B 1
C8 C 0.5435(12) 0.3845(7) 0.5742(7) 0.043(3) Uani 0.57(3) 1 d . U P B 1
H8A H 0.5459 0.4077 0.5350 0.065 Uiso 0.57(3) 1 calc R U P B 1
H8B H 0.5039 0.3417 0.5699 0.065 Uiso 0.57(3) 1 calc R U P B 1
H8C H 0.6134 0.3736 0.5888 0.065 Uiso 0.57(3) 1 calc R U P B 1
C9 C 0.5473(14) 0.5031(5) 0.6193(6) 0.055(3) Uani 0.57(3) 1 d . U P B 1
H9A H 0.5399 0.5239 0.5791 0.083 Uiso 0.57(3) 1 calc R U P B 1
H9B H 0.6202 0.4968 0.6300 0.083 Uiso 0.57(3) 1 calc R U P B 1
H9C H 0.5163 0.5337 0.6489 0.083 Uiso 0.57(3) 1 calc R U P B 1
C10 C 0.3832(13) 0.4469(6) 0.5935(7) 0.047(3) Uani 0.57(3) 1 d . U P B 1
H10A H 0.3866 0.4605 0.5511 0.070 Uiso 0.57(3) 1 calc R U P B 1
H10B H 0.3525 0.4844 0.6165 0.070 Uiso 0.57(3) 1 calc R U P B 1
H10C H 0.3412 0.4052 0.5967 0.070 Uiso 0.57(3) 1 calc R U P B 1
C16 C 0.1221(4) 0.2404(4) 0.6114(2) 0.0581(17) Uani 0.761(12) 1 d . U P C 1
H16A H 0.1464 0.1969 0.5944 0.087 Uiso 0.761(12) 1 calc R U P C 1
H16B H 0.1562 0.2793 0.5920 0.087 Uiso 0.761(12) 1 calc R U P C 1
H16C H 0.0478 0.2442 0.6042 0.087 Uiso 0.761(12) 1 calc R U P C 1
C17 C 0.1077(5) 0.1706(4) 0.6913(5) 0.0636(19) Uani 0.761(12) 1 d . U P C 1
C18 C 0.1155(6) 0.1558(3) 0.7663(4) 0.075(2) Uani 0.761(12) 1 d . U P C 1
H18A H 0.1025 0.1067 0.7741 0.113 Uiso 0.761(12) 1 calc R U P C 1
H18B H 0.0642 0.1839 0.7863 0.113 Uiso 0.761(12) 1 calc R U P C 1
H18C H 0.1841 0.1681 0.7821 0.113 Uiso 0.761(12) 1 calc R U P C 1
C19 C 0.0013(9) 0.1461(9) 0.6731(6) 0.111(4) Uani 0.761(12) 1 d . U P C 1
H19A H -0.0030 0.0960 0.6788 0.166 Uiso 0.761(12) 1 calc R U P C 1
H19B H -0.0133 0.1573 0.6306 0.166 Uiso 0.761(12) 1 calc R U P C 1
H19C H -0.0489 0.1691 0.6981 0.166 Uiso 0.761(12) 1 calc R U P C 1
C20 C 0.1813(9) 0.1163(5) 0.6680(5) 0.081(3) Uani 0.761(12) 1 d . U P C 1
H20A H 0.1571 0.0701 0.6788 0.121 Uiso 0.761(12) 1 calc R U P C 1
H20B H 0.2499 0.1239 0.6862 0.121 Uiso 0.761(12) 1 calc R U P C 1
H20C H 0.1842 0.1199 0.6240 0.121 Uiso 0.761(12) 1 calc R U P C 1
C21 C 0.5189(8) 0.1197(5) 0.6965(5) 0.0253(15) Uani 0.68(2) 1 d . U P D 1
C22 C 0.6276(6) 0.1392(4) 0.6702(4) 0.0266(13) Uani 0.68(2) 1 d . U P D 1
C23 C 0.6119(9) 0.1965(5) 0.6222(5) 0.0312(17) Uani 0.68(2) 1 d . U P D 1
H23A H 0.5865 0.2385 0.6415 0.047 Uiso 0.68(2) 1 calc R U P D 1
H23B H 0.5618 0.1810 0.5911 0.047 Uiso 0.68(2) 1 calc R U P D 1
H23C H 0.6773 0.2065 0.6036 0.047 Uiso 0.68(2) 1 calc R U P D 1
C24 C 0.7059(5) 0.1683(5) 0.7163(3) 0.0372(15) Uani 0.68(2) 1 d . U P D 1
H24A H 0.6732 0.2036 0.7408 0.056 Uiso 0.68(2) 1 calc R U P D 1
H24B H 0.7630 0.1890 0.6951 0.056 Uiso 0.68(2) 1 calc R U P D 1
H24C H 0.7318 0.1309 0.7424 0.056 Uiso 0.68(2) 1 calc R U P D 1
C25 C 0.6797(8) 0.0778(5) 0.6372(4) 0.0393(18) Uani 0.68(2) 1 d . U P D 1
H25A H 0.6381 0.0652 0.6012 0.059 Uiso 0.68(2) 1 calc R U P D 1
H25B H 0.6854 0.0380 0.6644 0.059 Uiso 0.68(2) 1 calc R U P D 1
H25C H 0.7483 0.0918 0.6252 0.059 Uiso 0.68(2) 1 calc R U P D 1
C27 C 0.5192(7) 0.0790(4) 0.7586(3) 0.0271(13) Uani 0.68(2) 1 d . U P D 1
C28 C 0.5522(7) 0.1253(4) 0.8125(3) 0.0335(14) Uani 0.68(2) 1 d . U P D 1
H28A H 0.5340 0.1027 0.8502 0.050 Uiso 0.68(2) 1 calc R U P D 1
H28B H 0.5169 0.1699 0.8091 0.050 Uiso 0.68(2) 1 calc R U P D 1
H28C H 0.6265 0.1326 0.8126 0.050 Uiso 0.68(2) 1 calc R U P D 1
C29 C 0.4095(7) 0.0545(4) 0.7701(3) 0.0338(14) Uani 0.68(2) 1 d . U P D 1
H29A H 0.4070 0.0350 0.8108 0.051 Uiso 0.68(2) 1 calc R U P D 1
H29B H 0.3894 0.0191 0.7404 0.051 Uiso 0.68(2) 1 calc R U P D 1
H29C H 0.3623 0.0938 0.7664 0.051 Uiso 0.68(2) 1 calc R U P D 1
C30 C 0.5890(7) 0.0148(4) 0.7610(3) 0.0375(16) Uani 0.68(2) 1 d . U P D 1
H30A H 0.5795 -0.0100 0.7990 0.056 Uiso 0.68(2) 1 calc R U P D 1
H30B H 0.6607 0.0292 0.7588 0.056 Uiso 0.68(2) 1 calc R U P D 1
H30C H 0.5712 -0.0156 0.7269 0.056 Uiso 0.68(2) 1 calc R U P D 1
C33 C 0.3711(6) 0.4125(2) 0.8946(2) 0.0762(17) Uani 0.805(4) 1 d . U P E 1
H33A H 0.3598 0.4588 0.9110 0.114 Uiso 0.805(4) 1 calc R U P E 1
H33B H 0.3277 0.4060 0.8580 0.114 Uiso 0.805(4) 1 calc R U P E 1
H33C H 0.4433 0.4074 0.8846 0.114 Uiso 0.805(4) 1 calc R U P E 1
C34 C 0.2297(4) 0.3688(2) 0.95571(19) 0.0558(11) Uani 0.805(4) 1 d . U P E 1
H34A H 0.2189 0.4161 0.9701 0.084 Uiso 0.805(4) 1 calc R U P E 1
H34B H 0.2115 0.3359 0.9872 0.084 Uiso 0.805(4) 1 calc R U P E 1
H34C H 0.1866 0.3606 0.9194 0.084 Uiso 0.805(4) 1 calc R U P E 1
C35 C 0.4124(4) 0.3656(3) 0.9974(2) 0.0660(13) Uani 0.805(4) 1 d . U P E 1
H35A H 0.4046 0.4118 1.0147 0.099 Uiso 0.805(4) 1 calc R U P E 1
H35B H 0.4841 0.3584 0.9872 0.099 Uiso 0.805(4) 1 calc R U P E 1
H35C H 0.3925 0.3307 1.0268 0.099 Uiso 0.805(4) 1 calc R U P E 1
C37 C 0.2824(3) 0.2153(2) 1.00318(17) 0.0474(10) Uani 0.805(4) 1 d . U P E 1
H37A H 0.2905 0.1696 1.0218 0.071 Uiso 0.805(4) 1 calc R U P E 1
H37B H 0.2098 0.2235 0.9928 0.071 Uiso 0.805(4) 1 calc R U P E 1
H37C H 0.3073 0.2508 1.0317 0.071 Uiso 0.805(4) 1 calc R U P E 1
C38 C 0.4571(3) 0.1971(2) 0.96306(17) 0.0469(10) Uani 0.805(4) 1 d . U P E 1
H38A H 0.4585 0.1497 0.9785 0.070 Uiso 0.805(4) 1 calc R U P E 1
H38B H 0.4859 0.2285 0.9940 0.070 Uiso 0.805(4) 1 calc R U P E 1
H38C H 0.4978 0.1999 0.9268 0.070 Uiso 0.805(4) 1 calc R U P E 1
C39 C 0.2996(4) 0.1610(2) 0.90338(18) 0.0449(9) Uani 0.805(4) 1 d . U P E 1
H39A H 0.2983 0.1167 0.9249 0.067 Uiso 0.805(4) 1 calc R U P E 1
H39B H 0.3433 0.1569 0.8685 0.067 Uiso 0.805(4) 1 calc R U P E 1
H39C H 0.2298 0.1733 0.8896 0.067 Uiso 0.805(4) 1 calc R U P E 1
C41 C 0.3730(8) 0.2613(6) 0.4284(5) 0.0634(11) Uani 0.550(3) 1 d D U P F 1
C42 C 0.4957(7) 0.2500(5) 0.4463(4) 0.0634(11) Uani 0.550(3) 1 d . U P F 1
H42A H 0.5340 0.2917 0.4361 0.095 Uiso 0.550(3) 1 calc R U P F 1
H42B H 0.5219 0.2106 0.4238 0.095 Uiso 0.550(3) 1 calc R U P F 1
H42C H 0.5040 0.2410 0.4897 0.095 Uiso 0.550(3) 1 calc R U P F 1
C43 C 0.3118(7) 0.3306(4) 0.4659(4) 0.0634(11) Uani 0.550(3) 1 d D U P F 1
H43A H 0.3266 0.3742 0.4455 0.095 Uiso 0.550(3) 1 calc R U P F 1
H43B H 0.3376 0.3328 0.5079 0.095 Uiso 0.550(3) 1 calc R U P F 1
H43C H 0.2376 0.3228 0.4650 0.095 Uiso 0.550(3) 1 calc R U P F 1
C44 C 0.3019(7) 0.2697(4) 0.3677(3) 0.0634(11) Uani 0.550(3) 1 d . U P F 1
H44A H 0.3127 0.3155 0.3503 0.095 Uiso 0.550(3) 1 calc R U P F 1
H44B H 0.2297 0.2645 0.3776 0.095 Uiso 0.550(3) 1 calc R U P F 1
H44C H 0.3202 0.2341 0.3386 0.095 Uiso 0.550(3) 1 calc R U P F 1
C45 C 0.3305(6) 0.1283(4) 0.4558(3) 0.0565(6) Uani 0.550(3) 1 d . U P F 1
C46 C 0.3609(5) 0.1163(4) 0.3797(3) 0.0565(6) Uani 0.550(3) 1 d . U P F 1
H46A H 0.3911 0.0704 0.3746 0.085 Uiso 0.550(3) 1 calc R U P F 1
H46B H 0.4101 0.1517 0.3680 0.085 Uiso 0.550(3) 1 calc R U P F 1
H46C H 0.2984 0.1202 0.3541 0.085 Uiso 0.550(3) 1 calc R U P F 1
C47 C 0.2805(6) 0.0893(4) 0.5085(3) 0.0565(6) Uani 0.550(3) 1 d . U P F 1
H47A H 0.2730 0.0403 0.4981 0.085 Uiso 0.550(3) 1 calc R U P F 1
H47B H 0.2129 0.1092 0.5155 0.085 Uiso 0.550(3) 1 calc R U P F 1
H47C H 0.3241 0.0939 0.5452 0.085 Uiso 0.550(3) 1 calc R U P F 1
C48 C 0.4461(6) 0.1013(4) 0.4572(3) 0.0565(6) Uani 0.550(3) 1 d . U P F 1
H48A H 0.4466 0.0508 0.4541 0.085 Uiso 0.550(3) 1 calc R U P F 1
H48B H 0.4808 0.1154 0.4951 0.085 Uiso 0.550(3) 1 calc R U P F 1
H48C H 0.4819 0.1212 0.4232 0.085 Uiso 0.550(3) 1 calc R U P F 1
C50 C 0.1978(6) 0.2283(4) 0.4625(3) 0.0565(6) Uani 0.550(3) 1 d . U P F 1
H50A H 0.1534 0.1880 0.4672 0.085 Uiso 0.550(3) 1 calc R U P F 1
H50B H 0.1849 0.2486 0.4224 0.085 Uiso 0.550(3) 1 calc R U P F 1
H50C H 0.1830 0.2627 0.4935 0.085 Uiso 0.550(3) 1 calc R U P F 1
O3 O 0.4598(15) 0.1808(7) 0.7026(9) 0.0220(19) Uani 0.68(2) 1 d . U P D 1
C2A C 0.5729(13) 0.4112(10) 0.7249(7) 0.037(3) Uani 0.43(3) 1 d . U P B 2
C3A C 0.6683(13) 0.3940(10) 0.6904(6) 0.040(3) Uani 0.43(3) 1 d . U P B 2
H3AA H 0.7275 0.3904 0.7187 0.060 Uiso 0.43(3) 1 calc R U P B 2
H3AB H 0.6806 0.4306 0.6610 0.060 Uiso 0.43(3) 1 calc R U P B 2
H3AC H 0.6583 0.3499 0.6693 0.060 Uiso 0.43(3) 1 calc R U P B 2
C4A C 0.5722(19) 0.3559(12) 0.7749(11) 0.038(4) Uani 0.43(3) 1 d . U P B 2
H4A1 H 0.5096 0.3605 0.7977 0.057 Uiso 0.43(3) 1 calc R U P B 2
H4A2 H 0.6323 0.3621 0.8022 0.057 Uiso 0.43(3) 1 calc R U P B 2
H4A3 H 0.5743 0.3098 0.7567 0.057 Uiso 0.43(3) 1 calc R U P B 2
C5A C 0.5871(14) 0.4800(10) 0.7576(6) 0.042(3) Uani 0.43(3) 1 d . U P B 2
H5AA H 0.6537 0.4804 0.7794 0.063 Uiso 0.43(3) 1 calc R U P B 2
H5AB H 0.5323 0.4860 0.7862 0.063 Uiso 0.43(3) 1 calc R U P B 2
H5AC H 0.5844 0.5177 0.7281 0.063 Uiso 0.43(3) 1 calc R U P B 2
C7A C 0.4658(15) 0.4407(11) 0.6204(8) 0.039(3) Uani 0.43(3) 1 d . U P B 2
C8A C 0.5243(15) 0.3997(10) 0.5738(9) 0.039(3) Uani 0.43(3) 1 d . U P B 2
H8AA H 0.5048 0.4162 0.5332 0.059 Uiso 0.43(3) 1 calc R U P B 2
H8AB H 0.5073 0.3506 0.5771 0.059 Uiso 0.43(3) 1 calc R U P B 2
H8AC H 0.5981 0.4061 0.5811 0.059 Uiso 0.43(3) 1 calc R U P B 2
C9A C 0.5076(16) 0.5151(9) 0.6208(8) 0.051(3) Uani 0.43(3) 1 d . U P B 2
H9AA H 0.5015 0.5344 0.5800 0.077 Uiso 0.43(3) 1 calc R U P B 2
H9AB H 0.5799 0.5149 0.6345 0.077 Uiso 0.43(3) 1 calc R U P B 2
H9AC H 0.4681 0.5435 0.6483 0.077 Uiso 0.43(3) 1 calc R U P B 2
C10A C 0.3530(15) 0.4429(11) 0.5975(9) 0.049(4) Uani 0.43(3) 1 d . U P B 2
H10D H 0.3494 0.4599 0.5559 0.073 Uiso 0.43(3) 1 calc R U P B 2
H10E H 0.3141 0.4738 0.6232 0.073 Uiso 0.43(3) 1 calc R U P B 2
H10F H 0.3237 0.3963 0.5989 0.073 Uiso 0.43(3) 1 calc R U P B 2
C16A C 0.1384(11) 0.2844(11) 0.6127(7) 0.046(4) Uani 0.239(12) 1 d . U P C 2
H16D H 0.1537 0.2525 0.5800 0.069 Uiso 0.239(12) 1 calc R U P C 2
H16E H 0.1876 0.3227 0.6132 0.069 Uiso 0.239(12) 1 calc R U P C 2
H16F H 0.0688 0.3027 0.6064 0.069 Uiso 0.239(12) 1 calc R U P C 2
C17A C 0.1202(18) 0.1589(11) 0.7111(10) 0.040(3) Uani 0.239(12) 1 d . U P C 2
C18A C 0.1510(16) 0.1899(16) 0.7804(9) 0.079(5) Uani 0.239(12) 1 d . U P C 2
H18D H 0.0887 0.1942 0.8036 0.118 Uiso 0.239(12) 1 calc R U P C 2
H18E H 0.1831 0.2354 0.7767 0.118 Uiso 0.239(12) 1 calc R U P C 2
H18F H 0.1989 0.1582 0.8012 0.118 Uiso 0.239(12) 1 calc R U P C 2
C19A C 0.012(3) 0.135(3) 0.697(2) 0.111(4) Uani 0.239(12) 1 d . U P C 2
H19D H 0.0027 0.0885 0.7118 0.166 Uiso 0.239(12) 1 calc R U P C 2
H19E H -0.0005 0.1360 0.6527 0.166 Uiso 0.239(12) 1 calc R U P C 2
H19F H -0.0361 0.1667 0.7156 0.166 Uiso 0.239(12) 1 calc R U P C 2
C20A C 0.194(2) 0.1071(12) 0.6860(14) 0.047(5) Uani 0.239(12) 1 d . U P C 2
H20D H 0.1921 0.0643 0.7096 0.071 Uiso 0.239(12) 1 calc R U P C 2
H20E H 0.2636 0.1262 0.6882 0.071 Uiso 0.239(12) 1 calc R U P C 2
H20F H 0.1744 0.0971 0.6438 0.071 Uiso 0.239(12) 1 calc R U P C 2
C21A C 0.5331(18) 0.1317(12) 0.6947(10) 0.025(3) Uani 0.32(2) 1 d . U P D 2
C22A C 0.6351(13) 0.1598(10) 0.6645(8) 0.027(3) Uani 0.32(2) 1 d . U P D 2
C23A C 0.6012(19) 0.2119(13) 0.6166(11) 0.035(4) Uani 0.32(2) 1 d . U P D 2
H23D H 0.6612 0.2285 0.5955 0.053 Uiso 0.32(2) 1 calc R U P D 2
H23E H 0.5674 0.2510 0.6357 0.053 Uiso 0.32(2) 1 calc R U P D 2
H23F H 0.5532 0.1898 0.5876 0.053 Uiso 0.32(2) 1 calc R U P D 2
C24A C 0.6954(14) 0.1000(10) 0.6350(8) 0.031(3) Uani 0.32(2) 1 d . U P D 2
H24D H 0.6516 0.0776 0.6040 0.047 Uiso 0.32(2) 1 calc R U P D 2
H24E H 0.7161 0.0662 0.6659 0.047 Uiso 0.32(2) 1 calc R U P D 2
H24F H 0.7565 0.1187 0.6164 0.047 Uiso 0.32(2) 1 calc R U P D 2
C25A C 0.7129(10) 0.1962(10) 0.7088(6) 0.033(3) Uani 0.32(2) 1 d . U P D 2
H25D H 0.6773 0.2317 0.7316 0.049 Uiso 0.32(2) 1 calc R U P D 2
H25E H 0.7672 0.2178 0.6858 0.049 Uiso 0.32(2) 1 calc R U P D 2
H25F H 0.7431 0.1620 0.7367 0.049 Uiso 0.32(2) 1 calc R U P D 2
C27A C 0.5484(14) 0.0966(10) 0.7614(6) 0.028(3) Uani 0.32(2) 1 d . U P D 2
C28A C 0.5803(14) 0.1472(11) 0.8120(7) 0.038(3) Uani 0.32(2) 1 d . U P D 2
H28D H 0.5852 0.1225 0.8505 0.058 Uiso 0.32(2) 1 calc R U P D 2
H28E H 0.5290 0.1840 0.8142 0.058 Uiso 0.32(2) 1 calc R U P D 2
H28F H 0.6471 0.1675 0.8034 0.058 Uiso 0.32(2) 1 calc R U P D 2
C29A C 0.4467(16) 0.0632(9) 0.7782(8) 0.035(3) Uani 0.32(2) 1 d . U P D 2
H29D H 0.4522 0.0464 0.8199 0.052 Uiso 0.32(2) 1 calc R U P D 2
H29E H 0.4313 0.0244 0.7510 0.052 Uiso 0.32(2) 1 calc R U P D 2
H29F H 0.3916 0.0975 0.7744 0.052 Uiso 0.32(2) 1 calc R U P D 2
C30A C 0.6282(15) 0.0367(10) 0.7625(6) 0.041(3) Uani 0.32(2) 1 d . U P D 2
H30D H 0.6249 0.0115 0.8007 0.062 Uiso 0.32(2) 1 calc R U P D 2
H30E H 0.6972 0.0559 0.7585 0.062 Uiso 0.32(2) 1 calc R U P D 2
H30F H 0.6127 0.0051 0.7288 0.062 Uiso 0.32(2) 1 calc R U P D 2
C33A C 0.286(2) 0.4167(12) 0.8955(9) 0.071(5) Uani 0.195(4) 1 d . U P E 2
H33D H 0.3220 0.4200 0.8576 0.107 Uiso 0.195(4) 1 calc R U P E 2
H33E H 0.2861 0.4620 0.9153 0.107 Uiso 0.195(4) 1 calc R U P E 2
H33F H 0.2148 0.4022 0.8869 0.107 Uiso 0.195(4) 1 calc R U P E 2
C34A C 0.2942(14) 0.3788(11) 1.0011(7) 0.053(4) Uani 0.195(4) 1 d . U P E 2
H34D H 0.2200 0.3711 0.9974 0.080 Uiso 0.195(4) 1 calc R U P E 2
H34E H 0.3078 0.4275 1.0102 0.080 Uiso 0.195(4) 1 calc R U P E 2
H34F H 0.3233 0.3500 1.0338 0.080 Uiso 0.195(4) 1 calc R U P E 2
C35A C 0.4617(17) 0.3894(14) 0.9522(12) 0.084(6) Uani 0.195(4) 1 d . U P E 2
H35D H 0.5115 0.3535 0.9426 0.126 Uiso 0.195(4) 1 calc R U P E 2
H35E H 0.4716 0.4031 0.9946 0.126 Uiso 0.195(4) 1 calc R U P E 2
H35F H 0.4717 0.4297 0.9263 0.126 Uiso 0.195(4) 1 calc R U P E 2
C37A C 0.2244(12) 0.2215(9) 0.9664(7) 0.044(3) Uani 0.195(4) 1 d . U P E 2
H37D H 0.1815 0.2388 0.9325 0.066 Uiso 0.195(4) 1 calc R U P E 2
H37E H 0.2184 0.2526 1.0010 0.066 Uiso 0.195(4) 1 calc R U P E 2
H37F H 0.2016 0.1751 0.9774 0.066 Uiso 0.195(4) 1 calc R U P E 2
C38A C 0.4069(14) 0.2280(11) 1.0095(7) 0.056(4) Uani 0.195(4) 1 d . U P E 2
H38D H 0.4230 0.1825 1.0268 0.083 Uiso 0.195(4) 1 calc R U P E 2
H38E H 0.3657 0.2544 1.0376 0.083 Uiso 0.195(4) 1 calc R U P E 2
H38F H 0.4707 0.2529 1.0024 0.083 Uiso 0.195(4) 1 calc R U P E 2
C39A C 0.3668(19) 0.1690(11) 0.9130(8) 0.058(4) Uani 0.195(4) 1 d . U P E 2
H39D H 0.3249 0.1712 0.8755 0.086 Uiso 0.195(4) 1 calc R U P E 2
H39E H 0.3542 0.1251 0.9336 0.086 Uiso 0.195(4) 1 calc R U P E 2
H39F H 0.4395 0.1723 0.9037 0.086 Uiso 0.195(4) 1 calc R U P E 2
C41A C 0.3359(8) 0.2684(4) 0.4317(4) 0.050(2) Uani 0.450(3) 1 d . U P F 2
C42A C 0.4719(7) 0.2781(4) 0.4325(4) 0.057(2) Uani 0.450(3) 1 d . U P F 2
H42D H 0.4894 0.3223 0.4140 0.085 Uiso 0.450(3) 1 calc R U P F 2
H42E H 0.5021 0.2402 0.4098 0.085 Uiso 0.450(3) 1 calc R U P F 2
H42F H 0.4991 0.2770 0.4743 0.085 Uiso 0.450(3) 1 calc R U P F 2
C43A C 0.3309(6) 0.3328(4) 0.4385(3) 0.0431(16) Uani 0.450(3) 1 d . U P F 2
H43D H 0.2640 0.3494 0.4232 0.065 Uiso 0.450(3) 1 calc R U P F 2
H43E H 0.3853 0.3550 0.4161 0.065 Uiso 0.450(3) 1 calc R U P F 2
H43F H 0.3396 0.3441 0.4815 0.065 Uiso 0.450(3) 1 calc R U P F 2
C44A C 0.3599(5) 0.2491(4) 0.3594(3) 0.0401(15) Uani 0.450(3) 1 d . U P F 2
H44D H 0.3860 0.2902 0.3392 0.060 Uiso 0.450(3) 1 calc R U P F 2
H44E H 0.2964 0.2338 0.3385 0.060 Uiso 0.450(3) 1 calc R U P F 2
H44F H 0.4111 0.2122 0.3583 0.060 Uiso 0.450(3) 1 calc R U P F 2
C45A C 0.3771(8) 0.1314(5) 0.4475(4) 0.0565(6) Uani 0.450(3) 1 d . U P F 2
C46A C 0.4920(7) 0.1296(5) 0.4640(4) 0.0565(6) Uani 0.450(3) 1 d . U P F 2
H46D H 0.5154 0.0815 0.4663 0.085 Uiso 0.450(3) 1 calc R U P F 2
H46E H 0.5045 0.1520 0.5033 0.085 Uiso 0.450(3) 1 calc R U P F 2
H46F H 0.5297 0.1542 0.4332 0.085 Uiso 0.450(3) 1 calc R U P F 2
C47A C 0.2746(7) 0.1006(4) 0.3985(4) 0.0565(6) Uani 0.450(3) 1 d . U P F 2
H47D H 0.2822 0.0508 0.3924 0.085 Uiso 0.450(3) 1 calc R U P F 2
H47E H 0.2769 0.1244 0.3595 0.085 Uiso 0.450(3) 1 calc R U P F 2
H47F H 0.2088 0.1099 0.4168 0.085 Uiso 0.450(3) 1 calc R U P F 2
C48A C 0.3304(7) 0.0687(4) 0.4851(4) 0.0565(6) Uani 0.450(3) 1 d . U P F 2
H48D H 0.3654 0.0257 0.4750 0.085 Uiso 0.450(3) 1 calc R U P F 2
H48E H 0.2570 0.0643 0.4750 0.085 Uiso 0.450(3) 1 calc R U P F 2
H48F H 0.3402 0.0779 0.5284 0.085 Uiso 0.450(3) 1 calc R U P F 2
C50A C 0.2069(7) 0.1861(5) 0.4658(4) 0.0565(6) Uani 0.450(3) 1 d . U P F 2
H50D H 0.1982 0.1361 0.4609 0.085 Uiso 0.450(3) 1 calc R U P F 2
H50E H 0.1746 0.2100 0.4311 0.085 Uiso 0.450(3) 1 calc R U P F 2
H50F H 0.1745 0.2011 0.5028 0.085 Uiso 0.450(3) 1 calc R U P F 2
O3A O 0.470(3) 0.1894(16) 0.704(2) 0.021(3) Uani 0.32(2) 1 d . U P D 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'
Ca Ca 0.2262 0.3064 '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
O1 C1 C2A 116.5(8) . .
O1 C1 C6 107.2(2) . .
C2A C1 C6 100.9(8) . .
O1 C1 C7 107.5(6) . .
C6 C1 C7 113.8(5) . .
O1 C1 C7A 108.9(8) . .
C2A C1 C7A 120.0(9) . .
C6 C1 C7A 100.9(8) . .
O1 C1 C2 104.6(4) . .
C6 C1 C2 111.4(5) . .
C7 C1 C2 111.8(8) . .
C1 C6 H6A 109.5 . .
C1 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C1 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
O2 C11 C17 112.0(4) . .
O2 C11 C16 111.0(3) . .
C17 C11 C16 95.0(6) . .
O2 C11 C12 107.6(2) . .
C17 C11 C12 117.6(4) . .
C16 C11 C12 113.2(3) . .
O2 C11 C16A 99.5(6) . .
C12 C11 C16A 91.4(7) . .
O2 C11 C17A 101.3(7) . .
C12 C11 C17A 114.0(9) . .
C16A C11 C17A 139.9(11) . .
C13 C12 C14 107.6(4) . .
C13 C12 C15 108.9(3) . .
C14 C12 C15 105.1(3) . .
C13 C12 C11 114.9(3) . .
C14 C12 C11 103.8(3) . .
C15 C12 C11 115.6(3) . .
C12 C13 H13A 109.5 . .
C12 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C12 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C12 C14 H14A 109.5 . .
C12 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C12 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C12 C15 H15A 109.5 . .
C12 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C12 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C21 C26 H26A 109.5 . .
C21 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C21 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
O4 C31 C32 117.6(3) . .
O4 C31 C36 117.1(3) . .
C32 C31 C36 125.3(2) . .
C33 C32 C35 111.3(4) . .
C33 C32 C31 109.1(3) . .
C35 C32 C31 112.1(3) . .
C33 C32 C34 108.1(4) . .
C35 C32 C34 110.6(3) . .
C31 C32 C34 105.4(3) . .
C31 C32 C34A 127.3(8) . .
C31 C32 C35A 108.8(9) . .
C34A C32 C35A 101.3(11) . .
C31 C32 C33A 113.1(8) . .
C34A C32 C33A 99.0(11) . .
C35A C32 C33A 105.0(15) . .
C39A C36 C31 109.9(9) . .
C37 C36 C31 119.4(3) . .
C37 C36 C39 106.8(3) . .
C31 C36 C39 109.7(3) . .
C37 C36 C38 108.8(3) . .
C31 C36 C38 105.5(3) . .
C39 C36 C38 106.0(3) . .
C39A C36 C38A 118.4(13) . .
C31 C36 C38A 106.9(8) . .
C39A C36 C37A 116.1(13) . .
C31 C36 C37A 100.2(7) . .
C38A C36 C37A 103.5(9) . .
O5 C40 C45 110.3(4) . .
O5 C40 C41A 109.2(4) . .
O5 C40 C50A 113.0(4) . .
C41A C40 C50A 106.4(5) . .
O5 C40 C41 106.2(5) . .
C45 C40 C41 121.5(5) . .
O5 C40 C45A 107.4(4) . .
C41A C40 C45A 117.7(5) . .
C50A C40 C45A 103.1(5) . .
O5 C40 C50 109.3(3) . .
C45 C40 C50 109.3(4) . .
C41 C40 C50 99.4(5) . .
C104 C101 C103 116.2(5) . 3_566
C104 C101 C102 124.4(6) . .
C103 C101 C102 119.3(5) 3_566 .
C103 C102 C101 121.5(5) . .
C103 C102 H102 119.2 . .
C101 C102 H102 119.2 . .
C102 C103 C101 119.1(5) . 3_566
C102 C103 H103 120.4 . .
C101 C103 H103 120.4 3_566 .
C101 C104 H10G 109.5 . .
C101 C104 H10H 109.5 . .
H10G C104 H10H 109.5 . .
C101 C104 H10I 109.5 . .
H10G C104 H10I 109.5 . .
H10H C104 H10I 109.5 . .
O3A Ca1 O2 88.7(11) . .
O2 Ca1 O3 85.0(5) . .
O3A Ca1 O1 79.6(11) . .
O2 Ca1 O1 84.13(6) . .
O3 Ca1 O1 83.0(5) . .
O3A Ca1 O4 133.6(11) . .
O2 Ca1 O4 121.61(7) . .
O3 Ca1 O4 133.3(5) . .
O1 Ca1 O4 132.77(7) . .
O3A Ca1 Ca2 52.1(11) . .
O2 Ca1 Ca2 50.71(5) . .
O3 Ca1 Ca2 51.8(5) . .
O1 Ca1 Ca2 49.42(4) . .
O4 Ca1 Ca2 172.15(5) . .
O5 Ca2 O1 138.37(7) . .
O5 Ca2 O2 125.80(8) . .
O1 Ca2 O2 81.01(6) . .
O5 Ca2 O3 132.0(4) . .
O1 Ca2 O3 79.4(4) . .
O2 Ca2 O3 78.5(5) . .
O5 Ca2 O3A 134.7(8) . .
O1 Ca2 O3A 74.8(8) . .
O2 Ca2 O3A 80.2(10) . .
O5 Ca2 Ca1 171.45(6) . .
O1 Ca2 Ca1 49.20(4) . .
O2 Ca2 Ca1 46.82(4) . .
O3 Ca2 Ca1 47.1(4) . .
O3A Ca2 Ca1 45.4(9) . .
O5 Ca2 C23 92.9(2) . .
O1 Ca2 C23 83.1(2) . .
O2 Ca2 C23 135.2(2) . .
O3 Ca2 C23 57.4(5) . .
Ca1 Ca2 C23 92.3(2) . .
C1 O1 Ca1 124.44(15) . .
C1 O1 Ca2 152.61(15) . .
Ca1 O1 Ca2 81.39(5) . .
C11 O2 Ca1 151.11(18) . .
C11 O2 Ca2 126.32(17) . .
Ca1 O2 Ca2 82.47(6) . .
C31 O4 Ca1 173.2(2) . .
C40 O5 Ca2 168.2(2) . .
C4 C2 C5 105.8(9) . .
C4 C2 C3 106.0(9) . .
C5 C2 C3 106.1(8) . .
C4 C2 C1 108.1(10) . .
C5 C2 C1 111.9(6) . .
C3 C2 C1 118.2(8) . .
C2 C3 H3A 109.5 . .
C2 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
C2 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
C2 C4 H4A 109.5 . .
C2 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
C2 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
C2 C5 H5A 109.5 . .
C2 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C2 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
C8 C7 C10 106.5(10) . .
C8 C7 C9 108.8(9) . .
C10 C7 C9 104.8(8) . .
C8 C7 C1 115.7(9) . .
C10 C7 C1 105.8(9) . .
C9 C7 C1 114.2(10) . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C7 C9 H9A 109.5 . .
C7 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C7 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C7 C10 H10A 109.5 . .
C7 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C7 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C11 C16 H16A 109.5 . .
C11 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C11 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C11 C17 C19 124.3(8) . .
C11 C17 C20 110.6(6) . .
C19 C17 C20 106.1(8) . .
C11 C17 C18 108.4(5) . .
C19 C17 C18 103.4(7) . .
C20 C17 C18 101.5(6) . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C17 C19 H19A 109.5 . .
C17 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C17 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C17 C20 H20A 109.5 . .
C17 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C17 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
O3 C21 C26 107.5(10) . .
O3 C21 C27 108.4(11) . .
C26 C21 C27 108.7(5) . .
O3 C21 C22 109.3(9) . .
C26 C21 C22 105.2(7) . .
C27 C21 C22 117.4(7) . .
C24 C22 C23 105.4(6) . .
C24 C22 C25 107.6(6) . .
C23 C22 C25 105.9(6) . .
C24 C22 C21 115.1(6) . .
C23 C22 C21 108.8(7) . .
C25 C22 C21 113.4(6) . .
C22 C23 Ca2 108.3(6) . .
C22 C23 H23A 109.5 . .
Ca2 C23 H23A 55.6 . .
C22 C23 H23B 109.5 . .
Ca2 C23 H23B 57.3 . .
H23A C23 H23B 109.5 . .
C22 C23 H23C 109.5 . .
Ca2 C23 H23C 142.2 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C22 C24 H24A 109.5 . .
C22 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C22 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C22 C25 H25A 109.5 . .
C22 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C22 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C29 C27 C30 107.4(4) . .
C29 C27 C28 106.6(5) . .
C30 C27 C28 107.0(5) . .
C29 C27 C21 108.9(5) . .
C30 C27 C21 114.5(6) . .
C28 C27 C21 112.1(5) . .
C27 C28 H28A 109.5 . .
C27 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C27 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C27 C29 H29A 109.5 . .
C27 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C27 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C27 C30 H30A 109.5 . .
C27 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C27 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C32 C33 H33A 109.5 . .
C32 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C32 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C32 C34 H34A 109.5 . .
C32 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C32 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C32 C35 H35A 109.5 . .
C32 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C32 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C36 C37 H37A 109.5 . .
C36 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
C36 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
C36 C38 H38A 109.5 . .
C36 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C36 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C36 C39 H39A 109.5 . .
C36 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C36 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C40 C41 C44 108.1(8) . .
C40 C41 C42 100.8(6) . .
C44 C41 C42 137.6(8) . .
C40 C41 C43 93.0(6) . .
C44 C41 C43 93.4(6) . .
C42 C41 C43 115.7(8) . .
C41 C42 H42A 109.5 . .
C41 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
C41 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
C41 C43 H43A 109.5 . .
C41 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
C41 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
C41 C44 H44A 109.5 . .
C41 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C41 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
C40 C45 C47 106.3(5) . .
C40 C45 C48 113.0(6) . .
C47 C45 C48 104.4(6) . .
C40 C45 C46 110.4(5) . .
C47 C45 C46 140.5(6) . .
C48 C45 C46 74.4(5) . .
C45 C46 C48 49.1(4) . .
C45 C46 H46A 109.5 . .
C48 C46 H46A 75.9 . .
C45 C46 H46B 109.5 . .
C48 C46 H46B 88.8 . .
H46A C46 H46B 109.5 . .
C45 C46 H46C 109.5 . .
C48 C46 H46C 156.8 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
C45 C47 H47A 109.5 . .
C45 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
C45 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
C45 C48 C46 56.6(4) . .
C45 C48 H48A 109.5 . .
C46 C48 H48A 95.1 . .
C45 C48 H48B 109.5 . .
C46 C48 H48B 155.2 . .
H48A C48 H48B 109.5 . .
C45 C48 H48C 109.5 . .
C46 C48 H48C 63.6 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
C40 C50 H50A 109.5 . .
C40 C50 H50B 109.5 . .
H50A C50 H50B 109.5 . .
C40 C50 H50C 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
C21 O3 Ca1 154.5(14) . .
C21 O3 Ca2 124.3(12) . .
Ca1 O3 Ca2 81.2(5) . .
C1 C2A C3A 110.3(12) . .
C1 C2A C5A 118.7(10) . .
C3A C2A C5A 110.0(11) . .
C1 C2A C4A 107.4(13) . .
C3A C2A C4A 103.6(12) . .
C5A C2A C4A 105.6(12) . .
C2A C3A H3AA 109.5 . .
C2A C3A H3AB 109.5 . .
H3AA C3A H3AB 109.5 . .
C2A C3A H3AC 109.5 . .
H3AA C3A H3AC 109.5 . .
H3AB C3A H3AC 109.5 . .
C2A C4A H4A1 109.5 . .
C2A C4A H4A2 109.5 . .
H4A1 C4A H4A2 109.5 . .
C2A C4A H4A3 109.5 . .
H4A1 C4A H4A3 109.5 . .
H4A2 C4A H4A3 109.5 . .
C2A C5A H5AA 109.5 . .
C2A C5A H5AB 109.5 . .
H5AA C5A H5AB 109.5 . .
C2A C5A H5AC 109.5 . .
H5AA C5A H5AC 109.5 . .
H5AB C5A H5AC 109.5 . .
C8A C7A C9A 107.7(12) . .
C8A C7A C10A 106.5(13) . .
C9A C7A C10A 108.1(12) . .
C8A C7A C1 108.2(12) . .
C9A C7A C1 114.6(13) . .
C10A C7A C1 111.4(12) . .
C7A C8A H8AA 109.5 . .
C7A C8A H8AB 109.5 . .
H8AA C8A H8AB 109.5 . .
C7A C8A H8AC 109.5 . .
H8AA C8A H8AC 109.5 . .
H8AB C8A H8AC 109.5 . .
C7A C9A H9AA 109.5 . .
C7A C9A H9AB 109.5 . .
H9AA C9A H9AB 109.5 . .
C7A C9A H9AC 109.5 . .
H9AA C9A H9AC 109.5 . .
H9AB C9A H9AC 109.5 . .
C7A C10A H10D 109.5 . .
C7A C10A H10E 109.5 . .
H10D C10A H10E 109.5 . .
C7A C10A H10F 109.5 . .
H10D C10A H10F 109.5 . .
H10E C10A H10F 109.5 . .
C11 C16A H16D 109.5 . .
C11 C16A H16E 109.5 . .
H16D C16A H16E 109.5 . .
C11 C16A H16F 109.5 . .
H16D C16A H16F 109.5 . .
H16E C16A H16F 109.5 . .
C19A C17A C20A 109(3) . .
C19A C17A C18A 120(3) . .
C20A C17A C18A 116.0(19) . .
C19A C17A C11 113(2) . .
C20A C17A C11 108.4(15) . .
C18A C17A C11 89.4(16) . .
C17A C18A H18D 109.5 . .
C17A C18A H18E 109.5 . .
H18D C18A H18E 109.5 . .
C17A C18A H18F 109.5 . .
H18D C18A H18F 109.5 . .
H18E C18A H18F 109.5 . .
C17A C19A H19D 109.5 . .
C17A C19A H19E 109.5 . .
H19D C19A H19E 109.5 . .
C17A C19A H19F 109.5 . .
H19D C19A H19F 109.5 . .
H19E C19A H19F 109.5 . .
C17A C20A H20D 109.5 . .
C17A C20A H20E 109.5 . .
H20D C20A H20E 109.5 . .
C17A C20A H20F 109.5 . .
H20D C20A H20F 109.5 . .
H20E C20A H20F 109.5 . .
O3A C21A C22A 107(2) . .
O3A C21A C27A 105(2) . .
C22A C21A C27A 116.2(15) . .
O3A C21A C26 107(2) . .
C22A C21A C26 112.1(15) . .
C27A C21A C26 108.8(12) . .
C23A C22A C25A 108.0(13) . .
C23A C22A C24A 109.7(13) . .
C25A C22A C24A 105.9(12) . .
C23A C22A C21A 106.9(15) . .
C25A C22A C21A 114.9(13) . .
C24A C22A C21A 111.3(12) . .
C22A C23A H23D 109.5 . .
C22A C23A H23E 109.5 . .
H23D C23A H23E 109.5 . .
C22A C23A H23F 109.5 . .
H23D C23A H23F 109.5 . .
H23E C23A H23F 109.5 . .
C22A C24A H24D 109.5 . .
C22A C24A H24E 109.5 . .
H24D C24A H24E 109.5 . .
C22A C24A H24F 109.5 . .
H24D C24A H24F 109.5 . .
H24E C24A H24F 109.5 . .
C22A C25A H25D 109.5 . .
C22A C25A H25E 109.5 . .
H25D C25A H25E 109.5 . .
C22A C25A H25F 109.5 . .
H25D C25A H25F 109.5 . .
H25E C25A H25F 109.5 . .
C29A C27A C28A 107.8(10) . .
C29A C27A C30A 105.5(10) . .
C28A C27A C30A 107.5(11) . .
C29A C27A C21A 108.4(12) . .
C28A C27A C21A 114.6(12) . .
C30A C27A C21A 112.6(13) . .
C27A C28A H28D 109.5 . .
C27A C28A H28E 109.5 . .
H28D C28A H28E 109.5 . .
C27A C28A H28F 109.5 . .
H28D C28A H28F 109.5 . .
H28E C28A H28F 109.5 . .
C27A C29A H29D 109.5 . .
C27A C29A H29E 109.5 . .
H29D C29A H29E 109.5 . .
C27A C29A H29F 109.5 . .
H29D C29A H29F 109.5 . .
H29E C29A H29F 109.5 . .
C27A C30A H30D 109.5 . .
C27A C30A H30E 109.5 . .
H30D C30A H30E 109.5 . .
C27A C30A H30F 109.5 . .
H30D C30A H30F 109.5 . .
H30E C30A H30F 109.5 . .
C32 C33A H33D 109.5 . .
C32 C33A H33E 109.5 . .
H33D C33A H33E 109.5 . .
C32 C33A H33F 109.5 . .
H33D C33A H33F 109.5 . .
H33E C33A H33F 109.5 . .
C32 C34A H34D 109.5 . .
C32 C34A H34E 109.5 . .
H34D C34A H34E 109.5 . .
C32 C34A H34F 109.5 . .
H34D C34A H34F 109.5 . .
H34E C34A H34F 109.5 . .
C32 C35A H35D 109.5 . .
C32 C35A H35E 109.5 . .
H35D C35A H35E 109.5 . .
C32 C35A H35F 109.5 . .
H35D C35A H35F 109.5 . .
H35E C35A H35F 109.5 . .
C36 C37A H37D 109.5 . .
C36 C37A H37E 109.5 . .
H37D C37A H37E 109.5 . .
C36 C37A H37F 109.5 . .
H37D C37A H37F 109.5 . .
H37E C37A H37F 109.5 . .
C36 C38A H38D 109.5 . .
C36 C38A H38E 109.5 . .
H38D C38A H38E 109.5 . .
C36 C38A H38F 109.5 . .
H38D C38A H38F 109.5 . .
H38E C38A H38F 109.5 . .
C36 C39A H39D 109.5 . .
C36 C39A H39E 109.5 . .
H39D C39A H39E 109.5 . .
C36 C39A H39F 109.5 . .
H39D C39A H39F 109.5 . .
H39E C39A H39F 109.5 . .
C43A C41A C40 137.6(8) . .
C43A C41A C44A 110.2(7) . .
C40 C41A C44A 112.1(6) . .
C43A C41A C42A 87.2(7) . .
C40 C41A C42A 102.5(6) . .
C44A C41A C42A 79.3(6) . .
C41A C42A H42D 109.5 . .
C41A C42A H42E 109.5 . .
H42D C42A H42E 109.5 . .
C41A C42A H42F 109.5 . .
H42D C42A H42F 109.5 . .
H42E C42A H42F 109.5 . .
C41A C43A H43D 109.5 . .
C41A C43A H43E 109.5 . .
H43D C43A H43E 109.5 . .
C41A C43A H43F 109.5 . .
H43D C43A H43F 109.5 . .
H43E C43A H43F 109.5 . .
C41A C44A H44D 109.5 . .
C41A C44A H44E 109.5 . .
H44D C44A H44E 109.5 . .
C41A C44A H44F 109.5 . .
H44D C44A H44F 109.5 . .
H44E C44A H44F 109.5 . .
C46A C45A C48A 104.2(7) . .
C46A C45A C40 112.2(6) . .
C48A C45A C40 107.8(6) . .
C46A C45A C47A 147.1(8) . .
C48A C45A C47A 77.0(6) . .
C40 C45A C47A 98.1(6) . .
C45A C46A H46D 109.5 . .
C45A C46A H46E 109.5 . .
H46D C46A H46E 109.5 . .
C45A C46A H46F 109.5 . .
H46D C46A H46F 109.5 . .
H46E C46A H46F 109.5 . .
C45A C47A H47D 109.5 . .
C45A C47A H47E 109.5 . .
H47D C47A H47E 109.5 . .
C45A C47A H47F 109.5 . .
H47D C47A H47F 109.5 . .
H47E C47A H47F 109.5 . .
C45A C48A H48D 109.5 . .
C45A C48A H48E 109.5 . .
H48D C48A H48E 109.5 . .
C45A C48A H48F 109.5 . .
H48D C48A H48F 109.5 . .
H48E C48A H48F 109.5 . .
C40 C50A H50D 109.5 . .
C40 C50A H50E 109.5 . .
H50D C50A H50E 109.5 . .
C40 C50A H50F 109.5 . .
H50D C50A H50F 109.5 . .
H50E C50A H50F 109.5 . .
C21A O3A Ca1 157(3) . .
C21A O3A Ca2 120(3) . .
Ca1 O3A Ca2 82.5(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.405(3) .
C1 C2A 1.508(16) .
C1 C6 1.540(5) .
C1 C7 1.600(13) .
C1 C7A 1.637(17) .
C1 C2 1.687(12) .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C11 O2 1.410(3) .
C11 C17 1.499(9) .
C11 C16 1.540(6) .
C11 C12 1.594(4) .
C11 C16A 1.699(15) .
C11 C17A 1.791(19) .
C12 C13 1.498(5) .
C12 C14 1.526(6) .
C12 C15 1.535(4) .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C26 C21 1.482(11) .
C26 C21A 1.68(2) .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C31 O4 1.228(3) .
C31 C32 1.529(5) .
C31 C36 1.540(4) .
C32 C33 1.504(6) .
C32 C35 1.518(6) .
C32 C34 1.555(5) .
C32 C34A 1.558(15) .
C32 C35A 1.65(2) .
C32 C33A 1.67(2) .
C36 C39A 1.260(19) .
C36 C37 1.506(4) .
C36 C39 1.567(5) .
C36 C38 1.569(5) .
C36 C38A 1.603(17) .
C36 C37A 1.629(15) .
C40 O5 1.402(4) .
C40 C45 1.498(8) .
C40 C41A 1.526(9) .
C40 C50A 1.542(9) .
C40 C41 1.604(12) .
C40 C45A 1.658(10) .
C40 C50 1.694(8) .
C101 C104 1.271(9) .
C101 C103 1.365(7) 3_566
C101 C102 1.384(6) .
C102 C103 1.341(8) .
C102 H102 0.9500 .
C103 C101 1.365(7) 3_566
C103 H103 0.9500 .
C104 H10G 0.9800 .
C104 H10H 0.9800 .
C104 H10I 0.9800 .
Ca1 O3A 2.14(4) .
Ca1 O2 2.1969(18) .
Ca1 O3 2.213(16) .
Ca1 O1 2.2866(16) .
Ca1 O4 2.3681(18) .
Ca1 Ca2 2.9867(6) .
Ca2 O5 2.0929(19) .
Ca2 O1 2.2941(18) .
Ca2 O2 2.3315(17) .
Ca2 O3 2.375(19) .
Ca2 O3A 2.38(4) .
Ca2 C23 3.138(11) .
C2 C4 1.540(14) .
C2 C5 1.557(11) .
C2 C3 1.561(12) .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C3 H3C 0.9800 .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C7 C8 1.532(13) .
C7 C10 1.546(13) .
C7 C9 1.548(15) .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 C19 1.508(11) .
C17 C20 1.527(11) .
C17 C18 1.688(11) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 O3 1.421(16) .
C21 C27 1.586(10) .
C21 C22 1.599(9) .
C22 C24 1.526(9) .
C22 C23 1.545(8) .
C22 C25 1.563(9) .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C27 C29 1.538(7) .
C27 C30 1.540(7) .
C27 C28 1.544(7) .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 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 .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C41 C44 1.615(13) .
C41 C42 1.650(12) .
C41 C43 1.782(12) .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
C45 C47 1.553(10) .
C45 C48 1.596(10) .
C45 C46 1.763(10) .
C46 C48 2.034(9) .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C47 H47C 0.9800 .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
C50 H50A 0.9800 .
C50 H50B 0.9800 .
C50 H50C 0.9800 .
C2A C3A 1.521(17) .
C2A C5A 1.524(16) .
C2A C4A 1.542(19) .
C3A H3AA 0.9800 .
C3A H3AB 0.9800 .
C3A H3AC 0.9800 .
C4A H4A1 0.9800 .
C4A H4A2 0.9800 .
C4A H4A3 0.9800 .
C5A H5AA 0.9800 .
C5A H5AB 0.9800 .
C5A H5AC 0.9800 .
C7A C8A 1.529(19) .
C7A C9A 1.540(19) .
C7A C10A 1.541(17) .
C8A H8AA 0.9800 .
C8A H8AB 0.9800 .
C8A H8AC 0.9800 .
C9A H9AA 0.9800 .
C9A H9AB 0.9800 .
C9A H9AC 0.9800 .
C10A H10D 0.9800 .
C10A H10E 0.9800 .
C10A H10F 0.9800 .
C16A H16D 0.9800 .
C16A H16E 0.9800 .
C16A H16F 0.9800 .
C17A C19A 1.50(4) .
C17A C20A 1.51(3) .
C17A C18A 1.69(3) .
C18A H18D 0.9800 .
C18A H18E 0.9800 .
C18A H18F 0.9800 .
C19A H19D 0.9800 .
C19A H19E 0.9800 .
C19A H19F 0.9800 .
C20A H20D 0.9800 .
C20A H20E 0.9800 .
C20A H20F 0.9800 .
C21A O3A 1.41(4) .
C21A C22A 1.61(2) .
C21A C27A 1.63(2) .
C22A C23A 1.519(19) .
C22A C25A 1.55(2) .
C22A C24A 1.557(19) .
C23A H23D 0.9800 .
C23A H23E 0.9800 .
C23A H23F 0.9800 .
C24A H24D 0.9800 .
C24A H24E 0.9800 .
C24A H24F 0.9800 .
C25A H25D 0.9800 .
C25A H25E 0.9800 .
C25A H25F 0.9800 .
C27A C29A 1.534(16) .
C27A C28A 1.536(18) .
C27A C30A 1.557(16) .
C28A H28D 0.9800 .
C28A H28E 0.9800 .
C28A H28F 0.9800 .
C29A H29D 0.9800 .
C29A H29E 0.9800 .
C29A H29F 0.9800 .
C30A H30D 0.9800 .
C30A H30E 0.9800 .
C30A H30F 0.9800 .
C33A H33D 0.9800 .
C33A H33E 0.9800 .
C33A H33F 0.9800 .
C34A H34D 0.9800 .
C34A H34E 0.9800 .
C34A H34F 0.9800 .
C35A H35D 0.9800 .
C35A H35E 0.9800 .
C35A H35F 0.9800 .
C37A H37D 0.9800 .
C37A H37E 0.9800 .
C37A H37F 0.9800 .
C38A H38D 0.9800 .
C38A H38E 0.9800 .
C38A H38F 0.9800 .
C39A H39D 0.9800 .
C39A H39E 0.9800 .
C39A H39F 0.9800 .
C41A C43A 1.256(12) .
C41A C44A 1.688(10) .
C41A C42A 1.785(13) .
C42A H42D 0.9800 .
C42A H42E 0.9800 .
C42A H42F 0.9800 .
C43A H43D 0.9800 .
C43A H43E 0.9800 .
C43A H43F 0.9800 .
C44A H44D 0.9800 .
C44A H44E 0.9800 .
C44A H44F 0.9800 .
C45A C46A 1.532(13) .
C45A C48A 1.605(12) .
C45A C47A 1.795(12) .
C46A H46D 0.9800 .
C46A H46E 0.9800 .
C46A H46F 0.9800 .
C47A H47D 0.9800 .
C47A H47E 0.9800 .
C47A H47F 0.9800 .
C48A H48D 0.9800 .
C48A H48E 0.9800 .
C48A H48F 0.9800 .
C50A H50D 0.9800 .
C50A H50E 0.9800 .
C50A H50F 0.9800 .
