#------------------------------------------------------------------------------
#$Date: 2017-06-06 05:15:59 +0300 (Tue, 06 Jun 2017) $
#$Revision: 197551 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/32/7043252.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_7043252
loop_
_publ_author_name
'Li, Huanzhi'
'Fang, Xueting'
'Ma, Sha'
'Niu, Yan-Fei'
'Zhao, Xiao-li'
'Xu, Jiaqiang'
'Duan, Zhiming'
_publ_section_title
;
 A two-dimensional porous framework: solvent-induced structural
 transformation and selective adsorption towards malachite green
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT01262D
_journal_year                    2017
_chemical_formula_sum            'C30 H26 Ca O7'
_chemical_formula_weight         538.59
_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_Hall           '-P 2ab 2ac'
_space_group_name_H-M_alt        'P c c n'
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-05-23 deposited with the CCDC.
2017-06-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.263(2)
_cell_length_b                   15.960(3)
_cell_length_c                   33.531(7)
_cell_measurement_reflns_used    2728
_cell_measurement_temperature    105(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      0.90
_cell_volume                     5492.3(19)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection
;
marccd, control software for MarCCD-165 detector
;
_computing_data_reduction
'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      105(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
;
Beijing Synchrotron Radiation Facility, beam line station 
1W2B equipped with a MarCCD-165 detector (the monochrome 
X-ray source is produced by accelerator and selected by 
a double crystal monochromator)
;
_diffrn_measurement_method       'phi scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.720
_diffrn_reflns_av_R_equivalents  0.1724
_diffrn_reflns_av_unetI/netI     0.1191
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            14681
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.357
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    0.274
_exptl_absorpt_correction_T_max  0.9973
_exptl_absorpt_correction_T_min  0.9865
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements
Sortav (Blessing 1995, 1997)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2256
_exptl_crystal_recrystallization_method 'single crystal to single crystal'
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.603
_refine_diff_density_min         -0.481
_refine_diff_density_rms         0.113
_refine_ls_extinction_coef       0.0033(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     359
_refine_ls_number_reflns         4651
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.1371
_refine_ls_R_factor_gt           0.0858
_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)+(0.1164P)²+8.8053P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2028
_refine_ls_wR_factor_ref         0.2403
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2910
_reflns_number_total             4651
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt01262d2.cif
_cod_data_source_block           a_sq
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_database_code               7043252
_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   0.986
_shelx_estimated_absorpt_t_max   0.997
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'x+1/2, -y, -z+1/2'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'-x-1/2, y, z-1/2'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Ca1 Ca 0.30797(10) 0.93713(6) 0.74236(3) 0.0212(3) Uani 1 1 d . . .
O1 O 0.4872(4) 0.9111(2) 0.79806(11) 0.0253(9) Uani 1 1 d . . .
O2 O 0.3650(4) 0.8091(2) 0.77447(12) 0.0277(9) Uani 1 1 d . . .
O3 O 0.1323(4) 0.9807(2) 0.78199(11) 0.0259(9) Uani 1 1 d . . .
O4 O -0.0138(4) 1.0770(2) 0.80065(11) 0.0246(9) Uani 1 1 d . . .
O5 O 0.1489(4) 0.8293(3) 0.72639(13) 0.0329(10) Uani 1 1 d . . .
H5A H 0.147(7) 0.786(5) 0.747(2) 0.05(2) Uiso 1 1 d . . .
O6 O 0.1987(4) 0.9932(3) 0.68547(11) 0.0292(9) Uani 1 1 d . . .
H6A H 0.123(8) 1.035(5) 0.690(2) 0.06(2) Uiso 1 1 d . . .
O7 O 0.3912(4) 1.0748(2) 0.74991(12) 0.0290(9) Uani 1 1 d D . .
H7A H 0.483(2) 1.073(3) 0.7415(16) 0.035 Uiso 1 1 d D U .
C1 C 0.4460(5) 0.8368(3) 0.79978(16) 0.0225(12) Uani 1 1 d . . .
C2 C 0.4863(5) 0.7807(3) 0.83296(16) 0.0228(12) Uani 1 1 d . . .
C3 C 0.4173(6) 0.7061(3) 0.83953(18) 0.0276(13) Uani 1 1 d . . .
H3 H 0.3457 0.6923 0.8228 0.033 Uiso 1 1 calc R U .
C4 C 0.4524(6) 0.6520(4) 0.87030(18) 0.0303(13) Uani 1 1 d . . .
H4 H 0.4051 0.6018 0.8749 0.036 Uiso 1 1 calc R U .
C5 C 0.5578(6) 0.6730(3) 0.89406(17) 0.0258(12) Uani 1 1 d . . .
C6 C 0.6296(5) 0.7463(3) 0.88703(16) 0.0218(11) Uani 1 1 d . . .
C7 C 0.5928(5) 0.8006(3) 0.85667(15) 0.0190(11) Uani 1 1 d . . .
H7 H 0.6401 0.8508 0.8522 0.023 Uiso 1 1 calc R U .
C8 C 0.7500 0.7500 0.9134(2) 0.0227(16) Uani 1 2 d S T P
C9 C 0.7352(6) 0.6691(3) 0.93767(16) 0.0224(12) Uani 1 1 d . . .
C10 C 0.6225(5) 0.6256(3) 0.92600(16) 0.0233(12) Uani 1 1 d . . .
C11 C 0.5910(6) 0.5501(3) 0.94385(17) 0.0283(13) Uani 1 1 d . . .
H11 H 0.5131 0.5214 0.9368 0.034 Uiso 1 1 calc R U .
C12 C 0.6761(6) 0.5166(4) 0.97251(18) 0.0303(13) Uani 1 1 d . . .
H12 H 0.6570 0.4640 0.9844 0.036 Uiso 1 1 calc R U .
C13 C 0.7868(6) 0.5591(4) 0.98349(16) 0.0273(13) Uani 1 1 d . . .
H13 H 0.8426 0.5359 1.0032 0.033 Uiso 1 1 calc R U .
C14 C 0.8188(6) 0.6363(3) 0.96601(16) 0.0256(12) Uani 1 1 d . . .
H14 H 0.8959 0.6652 0.9734 0.031 Uiso 1 1 calc R U .
C15 C 0.0946(5) 1.0403(3) 0.80415(16) 0.0221(12) Uani 1 1 d . . .
C16 C 0.1825(5) 1.0674(3) 0.83753(15) 0.0219(11) Uani 1 1 d . . .
C17 C 0.2864(5) 1.0165(3) 0.84901(16) 0.0241(12) Uani 1 1 d . . .
H17 H 0.2989 0.9641 0.8361 0.029 Uiso 1 1 calc R U .
C18 C 0.3707(5) 1.0405(3) 0.87846(18) 0.0281(13) Uani 1 1 d . . .
H18 H 0.4396 1.0044 0.8864 0.034 Uiso 1 1 calc R U .
C19 C 0.3546(5) 1.1184(3) 0.89680(17) 0.0231(12) Uani 1 1 d . . .
C20 C 0.2499(5) 1.1687(3) 0.88560(16) 0.0199(11) Uani 1 1 d . . .
C21 C 0.1629(5) 1.1441(3) 0.85668(16) 0.0225(12) Uani 1 1 d . . .
H21 H 0.0909 1.1787 0.8498 0.027 Uiso 1 1 calc R U .
C22 C 0.2500 1.2500 0.9101(2) 0.0206(16) Uani 1 2 d S T P
C23 C 0.3728(5) 1.2396(3) 0.93481(16) 0.0210(11) Uani 1 1 d . . .
C24 C 0.4323(5) 1.1616(3) 0.92691(16) 0.0216(11) Uani 1 1 d . . .
C25 C 0.5451(5) 1.1396(4) 0.94662(17) 0.0289(13) Uani 1 1 d . . .
H25 H 0.5849 1.0869 0.9416 0.035 Uiso 1 1 calc R U .
C26 C 0.6005(6) 1.1948(4) 0.97403(19) 0.0323(14) Uani 1 1 d . . .
H26 H 0.6782 1.1798 0.9877 0.039 Uiso 1 1 calc R U .
C27 C 0.5423(6) 1.2714(4) 0.98132(18) 0.0312(14) Uani 1 1 d . . .
H27 H 0.5815 1.3090 0.9997 0.037 Uiso 1 1 calc R U .
C28 C 0.4273(5) 1.2947(3) 0.96224(16) 0.0245(12) Uani 1 1 d . . .
H28 H 0.3870 1.3470 0.9678 0.029 Uiso 1 1 calc R U .
C29 C 0.0801(7) 0.8038(4) 0.6918(2) 0.0392(16) Uani 1 1 d . . .
H29A H 0.0085 0.8430 0.6867 0.059 Uiso 1 1 calc R U .
H29B H 0.0448 0.7474 0.6959 0.059 Uiso 1 1 calc R U .
H29C H 0.1395 0.8034 0.6689 0.059 Uiso 1 1 calc R U .
C30 C 0.2335(8) 0.9793(5) 0.64505(19) 0.0510(19) Uani 1 1 d . . .
H30A H 0.3043 0.9382 0.6438 0.076 Uiso 1 1 calc R U .
H30B H 0.2624 1.0321 0.6330 0.076 Uiso 1 1 calc R U .
H30C H 0.1578 0.9579 0.6304 0.076 Uiso 1 1 calc R U .
C31 C 0.3310(6) 1.1505(4) 0.7375(2) 0.0420(17) Uani 1 1 d D . .
H31A H 0.3398 1.1565 0.7086 0.063 Uiso 1 1 calc R U .
H31B H 0.3732 1.1980 0.7508 0.063 Uiso 1 1 calc R U .
H31C H 0.2384 1.1492 0.7447 0.063 Uiso 1 1 calc R U .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O4 Ca1 O3 168.12(14) 3_576 .
O4 Ca1 O7 82.71(14) 3_576 .
O3 Ca1 O7 86.66(14) . .
O4 Ca1 O2 90.23(14) 3_576 .
O3 Ca1 O2 100.79(15) . .
O7 Ca1 O2 131.14(14) . .
O4 Ca1 O6 84.89(14) 3_576 .
O3 Ca1 O6 88.87(14) . .
O7 Ca1 O6 84.68(14) . .
O2 Ca1 O6 142.95(14) . .
O4 Ca1 O5 108.73(15) 3_576 .
O3 Ca1 O5 79.55(14) . .
O7 Ca1 O5 157.12(14) . .
O2 Ca1 O5 69.97(14) . .
O6 Ca1 O5 76.94(14) . .
O4 Ca1 O1 82.94(13) 3_576 .
O3 Ca1 O1 100.40(13) . .
O7 Ca1 O1 79.65(13) . .
O2 Ca1 O1 51.49(12) . .
O6 Ca1 O1 161.22(13) . .
O5 Ca1 O1 120.61(13) . .
O4 Ca1 C1 88.52(14) 3_576 .
O3 Ca1 C1 99.46(14) . .
O7 Ca1 C1 105.47(15) . .
O2 Ca1 C1 25.76(14) . .
O6 Ca1 C1 167.12(15) . .
O5 Ca1 C1 94.81(15) . .
O1 Ca1 C1 25.93(13) . .
C1 O1 Ca1 87.0(3) . .
C1 O2 Ca1 99.4(3) . .
C15 O3 Ca1 142.1(3) . .
C15 O4 Ca1 134.5(3) . 3_476
C29 O5 Ca1 135.9(4) . .
C29 O5 H5A 111(4) . .
Ca1 O5 H5A 111(4) . .
C30 O6 Ca1 125.8(4) . .
C30 O6 H6A 116(4) . .
Ca1 O6 H6A 118(4) . .
C31 O7 Ca1 126.9(4) . .
C31 O7 H7A 111(2) . .
Ca1 O7 H7A 107(3) . .
O1 C1 O2 121.2(5) . .
O1 C1 C2 120.5(5) . .
O2 C1 C2 118.2(5) . .
O1 C1 Ca1 67.1(3) . .
O2 C1 Ca1 54.8(3) . .
C2 C1 Ca1 166.6(4) . .
C7 C2 C3 120.1(5) . .
C7 C2 C1 120.7(5) . .
C3 C2 C1 119.2(5) . .
C4 C3 C2 120.8(5) . .
C4 C3 H3 119.6 . .
C2 C3 H3 119.6 . .
C5 C4 C3 118.6(5) . .
C5 C4 H4 120.7 . .
C3 C4 H4 120.7 . .
C4 C5 C6 121.0(5) . .
C4 C5 C10 130.4(5) . .
C6 C5 C10 108.3(5) . .
C7 C6 C5 120.1(5) . .
C7 C6 C8 128.5(5) . .
C5 C6 C8 111.2(4) . .
C2 C7 C6 119.4(5) . .
C2 C7 H7 120.3 . .
C6 C7 H7 120.3 . .
C6 C8 C6 108.9(6) . 2_665
C6 C8 C9 114.9(3) . 2_665
C6 C8 C9 101.3(3) 2_665 2_665
C6 C8 C9 101.3(3) . .
C6 C8 C9 114.9(3) 2_665 .
C9 C8 C9 115.9(6) 2_665 .
C14 C9 C10 121.0(5) . .
C14 C9 C8 128.5(5) . .
C10 C9 C8 110.4(4) . .
C11 C10 C9 120.2(5) . .
C11 C10 C5 131.1(5) . .
C9 C10 C5 108.7(5) . .
C10 C11 C12 118.8(5) . .
C10 C11 H11 120.6 . .
C12 C11 H11 120.6 . .
C13 C12 C11 120.7(5) . .
C13 C12 H12 119.7 . .
C11 C12 H12 119.7 . .
C12 C13 C14 121.0(5) . .
C12 C13 H13 119.5 . .
C14 C13 H13 119.5 . .
C9 C14 C13 118.3(5) . .
C9 C14 H14 120.8 . .
C13 C14 H14 120.8 . .
O4 C15 O3 124.2(5) . .
O4 C15 C16 117.7(5) . .
O3 C15 C16 118.1(5) . .
C17 C16 C21 119.6(5) . .
C17 C16 C15 119.8(5) . .
C21 C16 C15 120.6(5) . .
C18 C17 C16 121.3(5) . .
C18 C17 H17 119.3 . .
C16 C17 H17 119.3 . .
C17 C18 C19 119.5(5) . .
C17 C18 H18 120.3 . .
C19 C18 H18 120.3 . .
C18 C19 C20 119.0(5) . .
C18 C19 C24 131.3(5) . .
C20 C19 C24 109.6(5) . .
C21 C20 C19 121.8(5) . .
C21 C20 C22 128.2(5) . .
C19 C20 C22 110.0(4) . .
C20 C21 C16 118.7(5) . .
C20 C21 H21 120.6 . .
C16 C21 H21 120.6 . .
C23 C22 C23 113.8(6) . 2_575
C23 C22 C20 112.6(3) . 2_575
C23 C22 C20 101.6(3) 2_575 2_575
C23 C22 C20 101.5(3) . .
C23 C22 C20 112.6(3) 2_575 .
C20 C22 C20 115.3(6) 2_575 .
C28 C23 C24 120.6(5) . .
C28 C23 C22 128.7(4) . .
C24 C23 C22 110.7(4) . .
C25 C24 C23 119.9(5) . .
C25 C24 C19 132.1(5) . .
C23 C24 C19 108.1(5) . .
C24 C25 C26 119.8(5) . .
C24 C25 H25 120.1 . .
C26 C25 H25 120.1 . .
C27 C26 C25 119.9(5) . .
C27 C26 H26 120.0 . .
C25 C26 H26 120.0 . .
C26 C27 C28 121.4(6) . .
C26 C27 H27 119.3 . .
C28 C27 H27 119.3 . .
C23 C28 C27 118.4(5) . .
C23 C28 H28 120.8 . .
C27 C28 H28 120.8 . .
O5 C29 H29A 109.5 . .
O5 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
O5 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
O6 C30 H30A 109.5 . .
O6 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
O6 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
O7 C31 H31A 109.5 . .
O7 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
O7 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ca1 O4 2.340(4) 3_576
Ca1 O3 2.346(4) .
Ca1 O7 2.371(4) .
Ca1 O2 2.383(4) .
Ca1 O6 2.387(4) .
Ca1 O5 2.432(4) .
Ca1 O1 2.654(4) .
Ca1 C1 2.877(5) .
O1 C1 1.260(6) .
O2 C1 1.268(7) .
O3 C15 1.266(6) .
O4 C15 1.263(7) .
O4 Ca1 2.340(4) 3_476
O5 C29 1.417(7) .
O5 H5A 0.98(7) .
O6 C30 1.419(7) .
O6 H6A 1.03(8) .
O7 C31 1.419(7) .
O7 H7A 0.986(19) .
C1 C2 1.486(8) .
C2 C7 1.388(8) .
C2 C3 1.403(8) .
C3 C4 1.393(8) .
C3 H3 0.9500 .
C4 C5 1.385(8) .
C4 H4 0.9500 .
C5 C6 1.402(8) .
C5 C10 1.469(8) .
C6 C7 1.389(7) .
C6 C8 1.521(7) .
C7 H7 0.9500 .
C8 C6 1.521(7) 2_665
C8 C9 1.534(7) 2_665
C8 C9 1.534(7) .
C9 C14 1.383(8) .
C9 C10 1.404(8) .
C10 C11 1.385(8) .
C11 C12 1.405(8) .
C11 H11 0.9500 .
C12 C13 1.373(8) .
C12 H12 0.9500 .
C13 C14 1.403(8) .
C13 H13 0.9500 .
C14 H14 0.9500 .
C15 C16 1.501(8) .
C16 C17 1.394(7) .
C16 C21 1.398(8) .
C17 C18 1.368(8) .
C17 H17 0.9500 .
C18 C19 1.397(8) .
C18 H18 0.9500 .
C19 C20 1.393(7) .
C19 C24 1.460(8) .
C20 C21 1.375(8) .
C20 C22 1.536(6) .
C21 H21 0.9500 .
C22 C23 1.518(7) .
C22 C23 1.518(7) 2_575
C22 C20 1.535(6) 2_575
C23 C28 1.390(8) .
C23 C24 1.411(8) .
C24 C25 1.378(8) .
C25 C26 1.395(9) .
C25 H25 0.9500 .
C26 C27 1.383(9) .
C26 H26 0.9500 .
C27 C28 1.393(8) .
C27 H27 0.9500 .
C28 H28 0.9500 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
Ca1 O1 C1 O2 9.2(5) . .
Ca1 O1 C1 C2 -167.7(5) . .
Ca1 O2 C1 O1 -10.3(6) . .
Ca1 O2 C1 C2 166.5(4) . .
O1 C1 C2 C7 -16.2(8) . .
O2 C1 C2 C7 166.9(5) . .
Ca1 C1 C2 C7 -137.9(14) . .
O1 C1 C2 C3 165.3(5) . .
O2 C1 C2 C3 -11.6(8) . .
Ca1 C1 C2 C3 43.7(18) . .
C7 C2 C3 C4 1.5(9) . .
C1 C2 C3 C4 179.9(5) . .
C2 C3 C4 C5 -0.6(9) . .
C3 C4 C5 C6 -1.1(9) . .
C3 C4 C5 C10 -174.5(6) . .
C4 C5 C6 C7 2.1(8) . .
C10 C5 C6 C7 176.8(5) . .
C4 C5 C6 C8 -172.7(5) . .
C10 C5 C6 C8 1.9(6) . .
C3 C2 C7 C6 -0.5(8) . .
C1 C2 C7 C6 -178.9(5) . .
C5 C6 C7 C2 -1.3(8) . .
C8 C6 C7 C2 172.6(5) . .
C7 C6 C8 C6 -54.4(5) . 2_665
C5 C6 C8 C6 119.9(5) . 2_665
C7 C6 C8 C9 58.4(8) . 2_665
C5 C6 C8 C9 -127.3(5) . 2_665
C7 C6 C8 C9 -175.9(5) . .
C5 C6 C8 C9 -1.6(6) . .
C6 C8 C9 C14 177.5(5) . .
C6 C8 C9 C14 60.3(8) 2_665 .
C9 C8 C9 C14 -57.5(5) 2_665 .
C6 C8 C9 C10 0.7(6) . .
C6 C8 C9 C10 -116.5(5) 2_665 .
C9 C8 C9 C10 125.8(5) 2_665 .
C14 C9 C10 C11 2.3(8) . .
C8 C9 C10 C11 179.3(5) . .
C14 C9 C10 C5 -176.7(5) . .
C8 C9 C10 C5 0.4(6) . .
C4 C5 C10 C11 -6.2(11) . .
C6 C5 C10 C11 179.8(6) . .
C4 C5 C10 C9 172.6(6) . .
C6 C5 C10 C9 -1.4(6) . .
C9 C10 C11 C12 -2.5(8) . .
C5 C10 C11 C12 176.2(6) . .
C10 C11 C12 C13 1.8(9) . .
C11 C12 C13 C14 -1.0(9) . .
C10 C9 C14 C13 -1.3(8) . .
C8 C9 C14 C13 -177.8(5) . .
C12 C13 C14 C9 0.7(8) . .
Ca1 O4 C15 O3 0.0(8) 3_476 .
Ca1 O4 C15 C16 -178.1(3) 3_476 .
Ca1 O3 C15 O4 128.9(5) . .
Ca1 O3 C15 C16 -53.1(8) . .
O4 C15 C16 C17 164.0(5) . .
O3 C15 C16 C17 -14.2(7) . .
O4 C15 C16 C21 -17.4(7) . .
O3 C15 C16 C21 164.4(5) . .
C21 C16 C17 C18 -0.6(8) . .
C15 C16 C17 C18 178.0(5) . .
C16 C17 C18 C19 -1.6(8) . .
C17 C18 C19 C20 2.3(8) . .
C17 C18 C19 C24 -176.2(6) . .
C18 C19 C20 C21 -0.8(8) . .
C24 C19 C20 C21 178.1(5) . .
C18 C19 C20 C22 178.8(5) . .
C24 C19 C20 C22 -2.4(6) . .
C19 C20 C21 C16 -1.5(8) . .
C22 C20 C21 C16 179.0(5) . .
C17 C16 C21 C20 2.2(8) . .
C15 C16 C21 C20 -176.4(5) . .
C21 C20 C22 C23 -177.7(5) . .
C19 C20 C22 C23 2.7(6) . .
C21 C20 C22 C23 60.2(8) . 2_575
C19 C20 C22 C23 -119.4(5) . 2_575
C21 C20 C22 C20 -55.7(5) . 2_575
C19 C20 C22 C20 124.7(5) . 2_575
C23 C22 C23 C28 -60.7(5) 2_575 .
C20 C22 C23 C28 54.2(8) 2_575 .
C20 C22 C23 C28 178.1(5) . .
C23 C22 C23 C24 119.1(4) 2_575 .
C20 C22 C23 C24 -126.1(5) 2_575 .
C20 C22 C23 C24 -2.2(6) . .
C28 C23 C24 C25 0.3(8) . .
C22 C23 C24 C25 -179.5(5) . .
C28 C23 C24 C19 -179.3(5) . .
C22 C23 C24 C19 0.9(6) . .
C18 C19 C24 C25 0.1(10) . .
C20 C19 C24 C25 -178.6(6) . .
C18 C19 C24 C23 179.6(6) . .
C20 C19 C24 C23 0.9(6) . .
C23 C24 C25 C26 -0.6(8) . .
C19 C24 C25 C26 178.9(6) . .
C24 C25 C26 C27 0.0(9) . .
C25 C26 C27 C28 1.0(10) . .
C24 C23 C28 C27 0.6(8) . .
C22 C23 C28 C27 -179.6(5) . .
C26 C27 C28 C23 -1.3(9) . .
