# Supplementary Information (SI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_mo_yc_flz_p5_a_200k_0m_c
_database_code_depnum_ccdc_archive 'CCDC 2323526'
loop_
_audit_author_name
_audit_author_address
P-one
;Sichuan University
China
;
_audit_update_record             
;
2024-01-05 deposited with the CCDC.	2024-10-21 downloaded from the CCDC.
;
_audit_creation_date             2022-12-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C57 H58 O10'
_chemical_formula_sum            'C57 H58 O10'
_chemical_formula_weight         903.03
_chemical_melting_point          ?
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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'

_cell_length_a                   12.1526(6)
_cell_length_b                   11.4788(6)
_cell_length_c                   39.259(2)
_cell_angle_alpha                90
_cell_angle_beta                 98.258(2)
_cell_angle_gamma                90
_cell_volume                     5419.7(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9966
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.953
_cell_measurement_theta_min      2.371
_shelx_estimated_absorpt_T_max   0.993
_shelx_estimated_absorpt_T_min   0.963
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6419
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1304 before and 0.0571 after correction. The Ratio of minimum to maximum transmission is 0.8609. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.107
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1920
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0597
_diffrn_reflns_av_unetI/netI     0.0727
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            37646
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.214
_diffrn_reflns_theta_max         27.564
_diffrn_reflns_theta_min         2.059
_diffrn_ambient_temperature      200.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.710
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7866
_reflns_number_total             12291
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.258
_refine_diff_density_min         -0.231
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     634
_refine_ls_number_reflns         12291
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.1192
_refine_ls_R_factor_gt           0.0813
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0787P)²+5.5188P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1993
_refine_ls_wR_factor_ref         0.2192
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C7A) \\sim Ueq, Uanis(C7) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C7AA) \\sim Ueq, Uanis(C7AB) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
3. Others
 Sof(C7AB)=Sof(H7AD)=Sof(H7AE)=Sof(H7AF)=1-FVAR(1)
 Sof(C7AA)=Sof(H7AA)=Sof(H7AB)=Sof(H7AC)=FVAR(1)
 Sof(C7A)=Sof(H7AG)=Sof(H7AH)=Sof(H7AI)=1-FVAR(2)
 Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(H7C)=FVAR(2)
4.a Secondary CH2 refined with riding coordinates:
 C64(H64A,H64B), C97(H97A,H97B), C104(H10A,H10B), C105(H10C,H10D), C31(H31A,
 H31B), C9AA(H9AA,H9AB), C60(H60A,H60B)
4.b Aromatic/amide H refined with riding coordinates:
 C46(H46), C67(H67), C91(H91), C128(H128), C129(H129), C3AA(H3AA), C19(H19),
 C21(H21), C26(H26), C28(H28), C37(H37), C57(H57), C80(H80), C2BA(H2BA),
 C86(H86), C96(H96), C98(H98), C112(H112), C114(H114), C2(H2)
4.c Idealised Me refined as rotating group:
 C72(H72A,H72B,H72C), C73(H73A,H73B,H73C), C88(H88A,H88B,H88C), C1BA(H1BA,H1BB,
 H1BC), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C7AA(H7AA,H7AB,H7AC),
 C7AB(H7AD,H7AE,H7AF), C7(H7A,H7B,H7C), C7A(H7AG,H7AH,H7AI)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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
O4 O 0.21762(15) 0.14686(17) 0.43538(5) 0.0339(5) Uani 1 1 d . . . . .
O5 O 0.60888(16) 0.00362(17) 0.46171(6) 0.0389(5) Uani 1 1 d . . . . .
O9 O 0.94529(16) 0.29362(17) 0.43235(6) 0.0401(5) Uani 1 1 d . . . . .
O15 O 0.58319(16) 0.43632(17) 0.45392(6) 0.0409(5) Uani 1 1 d . . . . .
O17 O 0.2400(3) 0.5260(2) 0.35242(6) 0.0656(8) Uani 1 1 d . . . . .
O23 O 0.42904(18) 0.4094(2) 0.25665(7) 0.0598(7) Uani 1 1 d . . . . .
O34 O 0.8614(2) -0.1229(2) 0.36339(6) 0.0628(7) Uani 1 1 d . . . . .
O38 O 0.8358(2) 0.3114(2) 0.30206(6) 0.0587(7) Uani 1 1 d . . . . .
C42 C 0.3106(2) 0.2174(2) 0.44061(7) 0.0259(5) Uani 1 1 d . . . . .
C43 C 0.3013(2) 0.3236(2) 0.42352(6) 0.0251(5) Uani 1 1 d . . . . .
C46 C 0.4094(2) 0.1851(2) 0.46071(7) 0.0267(6) Uani 1 1 d . . . . .
H46 H 0.4150 0.1109 0.4715 0.032 Uiso 1 1 calc R . . . .
C49 C 0.4999(2) 0.2597(2) 0.46523(6) 0.0251(5) Uani 1 1 d . . . . .
C56 C 0.4901(2) 0.3670(2) 0.44847(7) 0.0293(6) Uani 1 1 d . . . . .
C61 C 0.6964(2) 0.1860(2) 0.46647(7) 0.0278(6) Uani 1 1 d . . . . .
C64 C 0.1965(2) 0.3562(2) 0.39971(7) 0.0274(6) Uani 1 1 d . . . . .
H64A H 0.1818 0.4405 0.4019 0.033 Uiso 1 1 calc R . . . .
H64B H 0.1325 0.3127 0.4063 0.033 Uiso 1 1 calc R . . . .
C65 C 0.8604(2) 0.1084(2) 0.42786(7) 0.0295(6) Uani 1 1 d . . . . .
C67 C 0.3928(2) 0.3983(2) 0.42779(7) 0.0280(6) Uani 1 1 d . . . . .
H67 H 0.3882 0.4715 0.4164 0.034 Uiso 1 1 calc R . . . .
C71 C 0.2092(2) 0.3279(2) 0.36278(7) 0.0281(6) Uani 1 1 d . . . . .
C81 C 0.8612(2) 0.2222(2) 0.44002(7) 0.0301(6) Uani 1 1 d . . . . .
C87 C 0.2192(2) 0.1841(3) 0.31832(8) 0.0363(7) Uani 1 1 d . . . . .
C91 C 0.7805(2) 0.2592(3) 0.45945(7) 0.0311(6) Uani 1 1 d . . . . .
H91 H 0.7834 0.3366 0.4681 0.037 Uiso 1 1 calc R . . . .
C3BA C 0.8964(2) 0.0801(3) 0.36754(7) 0.0335(6) Uani 1 1 d . . . . .
C97 C 0.6078(2) 0.2265(2) 0.48729(7) 0.0291(6) Uani 1 1 d . . . . .
H97A H 0.5930 0.1635 0.5032 0.035 Uiso 1 1 calc R . . . .
H97B H 0.6362 0.2946 0.5014 0.035 Uiso 1 1 calc R . . . .
C104 C 0.9439(2) 0.0673(3) 0.40514(7) 0.0325(6) Uani 1 1 d . . . . .
H10A H 1.0129 0.1139 0.4101 0.039 Uiso 1 1 calc R . . . .
H10B H 0.9629 -0.0153 0.4102 0.039 Uiso 1 1 calc R . . . .
C105 C 0.2046(2) 0.0569(2) 0.45952(7) 0.0333(6) Uani 1 1 d . . . . .
H10C H 0.1292 0.0616 0.4662 0.040 Uiso 1 1 calc R . . . .
H10D H 0.2593 0.0683 0.4805 0.040 Uiso 1 1 calc R . . . .
C110 C 0.6943(2) 0.0714(2) 0.45395(7) 0.0305(6) Uani 1 1 d . . . . .
C0AA C 0.2457(2) 0.2695(3) 0.29559(7) 0.0346(7) Uani 1 1 d . . . . .
C113 C 0.3920(2) 0.2101(3) 0.26000(7) 0.0413(8) Uani 1 1 d . . . . .
C121 C 0.2210(2) -0.0614(2) 0.44458(7) 0.0335(6) Uani 1 1 d . . . . .
C128 C 0.7770(2) 0.0339(3) 0.43539(7) 0.0310(6) Uani 1 1 d . . . . .
H128 H 0.7764 -0.0446 0.4277 0.037 Uiso 1 1 calc R . . . .
C129 C 0.2011(2) 0.2138(3) 0.35141(7) 0.0351(6) Uani 1 1 d . . . . .
H129 H 0.1828 0.1545 0.3665 0.042 Uiso 1 1 calc R . . . .
C3AA C 0.2516(3) 0.3846(3) 0.30686(8) 0.0432(8) Uani 1 1 d . . . . .
H3AA H 0.2680 0.4445 0.2917 0.052 Uiso 1 1 calc R . . . .
C6 C 0.2338(3) 0.4133(3) 0.34019(7) 0.0391(7) Uani 1 1 d . . . . .
C8 C 0.6888(2) 0.6070(2) 0.45303(8) 0.0355(7) Uani 1 1 d . . . . .
C10 C 0.7976(2) 0.1110(3) 0.29859(7) 0.0407(8) Uani 1 1 d . . . . .
C1AA C 0.8428(2) 0.2049(3) 0.31815(8) 0.0425(8) Uani 1 1 d . . . . .
C19 C 0.5817(2) 0.2707(3) 0.25863(8) 0.0463(8) Uani 1 1 d . . . . .
H19 H 0.6340 0.3314 0.2572 0.056 Uiso 1 1 calc R . . . .
C21 C 0.7514(3) 0.6543(3) 0.42967(9) 0.0408(7) Uani 1 1 d . . . . .
H21 H 0.7246 0.6514 0.4057 0.049 Uiso 1 1 calc R . . . .
C26 C 0.8919(2) 0.1885(3) 0.35218(7) 0.0380(7) Uani 1 1 d . . . . .
H26 H 0.9230 0.2536 0.3651 0.046 Uiso 1 1 calc R . . . .
C28 C 0.7303(2) 0.6097(3) 0.48780(8) 0.0392(7) Uani 1 1 d . . . . .
H28 H 0.6883 0.5765 0.5040 0.047 Uiso 1 1 calc R . . . .
C31 C 0.2705(2) 0.2383(3) 0.26006(7) 0.0434(8) Uani 1 1 d . . . . .
H31A H 0.2493 0.3043 0.2442 0.052 Uiso 1 1 calc R . . . .
H31B H 0.2249 0.1701 0.2514 0.052 Uiso 1 1 calc R . . . .
C37 C 0.4285(2) 0.0967(3) 0.26205(8) 0.0448(8) Uani 1 1 d . . . . .
H37 H 0.3761 0.0360 0.2633 0.054 Uiso 1 1 calc R . . . .
C41 C 0.8528(3) -0.0147(3) 0.34781(8) 0.0428(7) Uani 1 1 d . . . . .
C47 C 0.5401(3) 0.0682(3) 0.26242(8) 0.0468(8) Uani 1 1 d . . . . .
C9AA C 0.5772(2) 0.5521(3) 0.44136(9) 0.0401(7) Uani 1 1 d . . . . .
H9AA H 0.5178 0.5956 0.4507 0.048 Uiso 1 1 calc R . . . .
H9AB H 0.5607 0.5525 0.4159 0.048 Uiso 1 1 calc R . . . .
C57 C 0.8322(3) 0.6602(3) 0.49918(9) 0.0464(8) Uani 1 1 d . . . . .
H57 H 0.8597 0.6620 0.5231 0.056 Uiso 1 1 calc R . . . .
C60 C 0.7406(2) 0.1291(4) 0.26208(8) 0.0479(9) Uani 1 1 d . . . . .
H60A H 0.7484 0.0577 0.2485 0.058 Uiso 1 1 calc R . . . .
H60B H 0.7775 0.1937 0.2514 0.058 Uiso 1 1 calc R . . . .
C0BA C 0.4701(2) 0.2988(3) 0.25847(8) 0.0446(8) Uani 1 1 d . . . . .
C70 C 0.6180(2) 0.1573(4) 0.26087(8) 0.0461(8) Uani 1 1 d . . . . .
C72 C 0.6071(3) -0.1133(3) 0.45036(9) 0.0456(8) Uani 1 1 d . . . . .
H72A H 0.5972 -0.1151 0.4251 0.068 Uiso 1 1 calc GR . . . .
H72B H 0.5454 -0.1545 0.4586 0.068 Uiso 1 1 calc GR . . . .
H72C H 0.6774 -0.1512 0.4595 0.068 Uiso 1 1 calc GR . . . .
C73 C 0.1749(5) -0.0150(4) 0.32624(11) 0.0856(16) Uani 1 1 d . . . . .
H73A H 0.1696 -0.0891 0.3137 0.128 Uiso 1 1 calc GR . . . .
H73B H 0.1015 0.0067 0.3317 0.128 Uiso 1 1 calc GR . . . .
H73C H 0.2270 -0.0232 0.3476 0.128 Uiso 1 1 calc GR . . . .
C80 C 0.8941(3) 0.7083(3) 0.47565(10) 0.0487(8) Uani 1 1 d . . . . .
H80 H 0.9644 0.7425 0.4833 0.058 Uiso 1 1 calc R . . . .
C2BA C 0.8045(3) 0.0016(3) 0.31365(8) 0.0465(8) Uani 1 1 d . . . . .
H2BA H 0.7756 -0.0638 0.3005 0.056 Uiso 1 1 calc R . . . .
C86 C 0.8530(3) 0.7060(3) 0.44115(10) 0.0488(9) Uani 1 1 d . . . . .
H86 H 0.8946 0.7402 0.4250 0.059 Uiso 1 1 calc R . . . .
C88 C 0.9280(3) 0.4148(3) 0.43499(12) 0.0613(11) Uani 1 1 d . . . . .
H88A H 0.8544 0.4351 0.4228 0.092 Uiso 1 1 calc GR . . . .
H88B H 0.9852 0.4569 0.4247 0.092 Uiso 1 1 calc GR . . . .
H88C H 0.9323 0.4365 0.4593 0.092 Uiso 1 1 calc GR . . . .
C96 C 0.1578(3) -0.1540(3) 0.45332(9) 0.0458(8) Uani 1 1 d . . . . .
H96 H 0.1043 -0.1416 0.4684 0.055 Uiso 1 1 calc R . . . .
C98 C 0.2983(3) -0.0808(3) 0.42295(9) 0.0460(8) Uani 1 1 d . . . . .
H98 H 0.3422 -0.0179 0.4168 0.055 Uiso 1 1 calc R . . . .
C112 C 0.1712(3) -0.2634(3) 0.44055(11) 0.0587(10) Uani 1 1 d . . . . .
H112 H 0.1273 -0.3263 0.4468 0.070 Uiso 1 1 calc R . . . .
C114 C 0.3131(3) -0.1915(3) 0.40993(10) 0.0611(10) Uani 1 1 d . . . . .
H114 H 0.3673 -0.2044 0.3951 0.073 Uiso 1 1 calc R . . . .
C2 C 0.2486(3) -0.2822(3) 0.41863(11) 0.0619(11) Uani 1 1 d . . . . .
H2 H 0.2574 -0.3578 0.4096 0.074 Uiso 1 1 calc R . . . .
C1BA C 0.8952(4) 0.4059(4) 0.31992(11) 0.0768(13) Uani 1 1 d . . . . .
H1BA H 0.8904 0.4745 0.3049 0.115 Uiso 1 1 calc GR . . . .
H1BB H 0.9734 0.3839 0.3263 0.115 Uiso 1 1 calc GR . . . .
H1BC H 0.8626 0.4240 0.3407 0.115 Uiso 1 1 calc GR . . . .
C12 C 0.5042(3) -0.1344(4) 0.26348(16) 0.0929(17) Uani 1 1 d . . . . .
H12A H 0.4541 -0.1313 0.2416 0.139 Uiso 1 1 calc GR . . . .
H12B H 0.4610 -0.1266 0.2826 0.139 Uiso 1 1 calc GR . . . .
H12C H 0.5436 -0.2092 0.2653 0.139 Uiso 1 1 calc GR . . . .
C13 C 0.5041(3) 0.5026(4) 0.25413(15) 0.0832(15) Uani 1 1 d . . . . .
H13A H 0.5382 0.4937 0.2331 0.125 Uiso 1 1 calc GR . . . .
H13B H 0.5623 0.5018 0.2742 0.125 Uiso 1 1 calc GR . . . .
H13C H 0.4638 0.5768 0.2533 0.125 Uiso 1 1 calc GR . . . .
O14 O 0.58186(18) -0.0429(2) 0.26480(7) 0.0624(7) Uani 1 1 d . . . . .
O20 O 0.2134(2) 0.0722(2) 0.30566(6) 0.0546(6) Uani 1 1 d . . . . .
C7AA C 0.192(3) 0.6174(14) 0.3276(4) 0.067(6) Uani 0.35(3) 1 d . U P A 1
H7AA H 0.2282 0.6144 0.3069 0.100 Uiso 0.35(3) 1 calc GR . P A 1
H7AB H 0.2033 0.6944 0.3383 0.100 Uiso 0.35(3) 1 calc GR . P A 1
H7AC H 0.1118 0.6035 0.3212 0.100 Uiso 0.35(3) 1 calc GR . P A 1
C7AB C 0.268(2) 0.6132(9) 0.3287(2) 0.091(5) Uani 0.65(3) 1 d . U P A 2
H7AD H 0.3438 0.5995 0.3237 0.137 Uiso 0.65(3) 1 calc GR . P A 2
H7AE H 0.2639 0.6907 0.3389 0.137 Uiso 0.65(3) 1 calc GR . P A 2
H7AF H 0.2158 0.6088 0.3073 0.137 Uiso 0.65(3) 1 calc GR . P A 2
C7 C 0.819(3) -0.2170(13) 0.3429(3) 0.084(5) Uani 0.64(5) 1 d . U P B 1
H7A H 0.7384 -0.2069 0.3362 0.126 Uiso 0.64(5) 1 calc GR . P B 1
H7B H 0.8328 -0.2897 0.3559 0.126 Uiso 0.64(5) 1 calc GR . P B 1
H7C H 0.8550 -0.2204 0.3222 0.126 Uiso 0.64(5) 1 calc GR . P B 1
C7A C 0.877(5) -0.222(2) 0.3411(7) 0.099(8) Uani 0.36(5) 1 d . U P B 2
H7AG H 0.8045 -0.2478 0.3294 0.149 Uiso 0.36(5) 1 calc GR . P B 2
H7AH H 0.9132 -0.2856 0.3550 0.149 Uiso 0.36(5) 1 calc GR . P B 2
H7AI H 0.9237 -0.1979 0.3239 0.149 Uiso 0.36(5) 1 calc GR . P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O4 C42 1.382(3) . ?
O4 C105 1.426(3) . ?
O5 C110 1.367(3) . ?
O5 C72 1.413(4) . ?
O9 C81 1.377(3) . ?
O9 C88 1.413(4) . ?
O15 C56 1.375(3) . ?
O15 C9AA 1.416(3) . ?
O17 C6 1.378(4) . ?
O17 C7AA 1.494(15) . ?
O17 C7AB 1.442(8) . ?
O23 C0BA 1.362(4) . ?
O23 C13 1.419(5) . ?
O34 C41 1.382(4) . ?
O34 C7 1.402(12) . ?
O34 C7A 1.46(3) . ?
O38 C1AA 1.373(4) . ?
O38 C1BA 1.429(5) . ?
C42 C43 1.388(4) . ?
C42 C46 1.389(4) . ?
C43 C64 1.514(3) . ?
C43 C67 1.396(4) . ?
C46 C49 1.385(4) . ?
C49 C56 1.393(4) . ?
C49 C97 1.513(4) . ?
C56 C67 1.382(4) . ?
C61 C91 1.381(4) . ?
C61 C97 1.515(4) . ?
C61 C110 1.404(4) . ?
C64 C71 1.515(4) . ?
C65 C81 1.391(4) . ?
C65 C104 1.519(4) . ?
C65 C128 1.390(4) . ?
C71 C129 1.382(4) . ?
C71 C6 1.384(4) . ?
C81 C91 1.392(4) . ?
C87 C0AA 1.394(4) . ?
C87 C129 1.391(4) . ?
C87 O20 1.376(4) . ?
C3BA C104 1.513(4) . ?
C3BA C26 1.381(4) . ?
C3BA C41 1.395(4) . ?
C105 C121 1.505(4) . ?
C110 C128 1.391(4) . ?
C0AA C3AA 1.392(5) . ?
C0AA C31 1.511(4) . ?
C113 C31 1.512(4) . ?
C113 C37 1.373(5) . ?
C113 C0BA 1.399(5) . ?
C121 C96 1.383(4) . ?
C121 C98 1.372(4) . ?
C3AA C6 1.396(4) . ?
C8 C21 1.384(4) . ?
C8 C28 1.386(4) . ?
C8 C9AA 1.506(4) . ?
C10 C1AA 1.390(5) . ?
C10 C60 1.514(4) . ?
C10 C2BA 1.386(5) . ?
C1AA C26 1.396(4) . ?
C19 C0BA 1.393(4) . ?
C19 C70 1.373(5) . ?
C21 C86 1.385(5) . ?
C28 C57 1.381(4) . ?
C37 C47 1.393(4) . ?
C41 C2BA 1.397(5) . ?
C47 C70 1.400(5) . ?
C47 O14 1.371(4) . ?
C57 C80 1.387(5) . ?
C60 C70 1.518(4) . ?
C73 O20 1.407(5) . ?
C80 C86 1.375(5) . ?
C96 C112 1.371(5) . ?
C98 C114 1.391(5) . ?
C112 C2 1.380(6) . ?
C114 C2 1.375(6) . ?
C12 O14 1.408(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C42 O4 C105 119.5(2) . . ?
C110 O5 C72 116.6(2) . . ?
C81 O9 C88 116.5(2) . . ?
C56 O15 C9AA 119.3(2) . . ?
C6 O17 C7AA 115.8(7) . . ?
C6 O17 C7AB 115.6(5) . . ?
C0BA O23 C13 118.2(3) . . ?
C41 O34 C7 116.1(7) . . ?
C41 O34 C7A 116.1(13) . . ?
C1AA O38 C1BA 117.2(3) . . ?
O4 C42 C43 115.7(2) . . ?
O4 C42 C46 123.4(2) . . ?
C43 C42 C46 120.8(2) . . ?
C42 C43 C64 121.3(2) . . ?
C42 C43 C67 118.2(2) . . ?
C67 C43 C64 120.4(2) . . ?
C49 C46 C42 120.9(2) . . ?
C46 C49 C56 118.2(2) . . ?
C46 C49 C97 121.6(2) . . ?
C56 C49 C97 120.1(2) . . ?
O15 C56 C49 115.1(2) . . ?
O15 C56 C67 123.8(2) . . ?
C67 C56 C49 121.0(2) . . ?
C91 C61 C97 121.7(2) . . ?
C91 C61 C110 118.5(2) . . ?
C110 C61 C97 119.9(2) . . ?
C43 C64 C71 110.3(2) . . ?
C81 C65 C104 121.4(2) . . ?
C128 C65 C81 118.3(2) . . ?
C128 C65 C104 120.2(3) . . ?
C56 C67 C43 120.7(2) . . ?
C129 C71 C64 120.0(2) . . ?
C129 C71 C6 118.4(3) . . ?
C6 C71 C64 121.5(3) . . ?
O9 C81 C65 116.9(2) . . ?
O9 C81 C91 122.8(3) . . ?
C65 C81 C91 120.3(3) . . ?
C129 C87 C0AA 120.5(3) . . ?
O20 C87 C0AA 115.5(3) . . ?
O20 C87 C129 124.0(3) . . ?
C61 C91 C81 121.6(3) . . ?
C26 C3BA C104 119.9(3) . . ?
C26 C3BA C41 118.2(3) . . ?
C41 C3BA C104 121.9(3) . . ?
C49 C97 C61 113.2(2) . . ?
C3BA C104 C65 110.5(2) . . ?
O4 C105 C121 111.2(2) . . ?
O5 C110 C61 115.6(2) . . ?
O5 C110 C128 124.7(3) . . ?
C128 C110 C61 119.7(2) . . ?
C87 C0AA C31 121.2(3) . . ?
C3AA C0AA C87 118.0(3) . . ?
C3AA C0AA C31 120.7(3) . . ?
C37 C113 C31 120.7(3) . . ?
C37 C113 C0BA 118.5(3) . . ?
C0BA C113 C31 120.9(3) . . ?
C96 C121 C105 119.1(3) . . ?
C98 C121 C105 121.9(3) . . ?
C98 C121 C96 118.9(3) . . ?
C65 C128 C110 121.6(3) . . ?
C71 C129 C87 121.4(3) . . ?
C0AA C3AA C6 120.9(3) . . ?
O17 C6 C71 116.6(3) . . ?
O17 C6 C3AA 122.7(3) . . ?
C71 C6 C3AA 120.7(3) . . ?
C21 C8 C28 119.1(3) . . ?
C21 C8 C9AA 121.3(3) . . ?
C28 C8 C9AA 119.6(3) . . ?
C1AA C10 C60 120.5(3) . . ?
C2BA C10 C1AA 118.2(3) . . ?
C2BA C10 C60 121.3(3) . . ?
O38 C1AA C10 116.3(3) . . ?
O38 C1AA C26 123.4(3) . . ?
C10 C1AA C26 120.3(3) . . ?
C70 C19 C0BA 121.6(3) . . ?
C8 C21 C86 120.1(3) . . ?
C3BA C26 C1AA 121.6(3) . . ?
C57 C28 C8 120.7(3) . . ?
C0AA C31 C113 112.1(2) . . ?
C113 C37 C47 121.9(3) . . ?
O34 C41 C3BA 117.2(3) . . ?
O34 C41 C2BA 122.6(3) . . ?
C3BA C41 C2BA 120.2(3) . . ?
C37 C47 C70 119.4(3) . . ?
O14 C47 C37 124.7(3) . . ?
O14 C47 C70 115.9(3) . . ?
O15 C9AA C8 106.7(2) . . ?
C28 C57 C80 119.9(3) . . ?
C10 C60 C70 111.9(2) . . ?
O23 C0BA C113 115.8(3) . . ?
O23 C0BA C19 124.4(3) . . ?
C19 C0BA C113 119.8(3) . . ?
C19 C70 C47 118.8(3) . . ?
C19 C70 C60 120.6(3) . . ?
C47 C70 C60 120.6(3) . . ?
C86 C80 C57 119.6(3) . . ?
C10 C2BA C41 121.5(3) . . ?
C80 C86 C21 120.6(3) . . ?
C112 C96 C121 120.9(3) . . ?
C121 C98 C114 120.8(3) . . ?
C96 C112 C2 119.9(3) . . ?
C2 C114 C98 119.5(4) . . ?
C114 C2 C112 120.0(4) . . ?
C47 O14 C12 116.9(3) . . ?
C87 O20 C73 117.4(3) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.057 -0.935 0.145 208.6 48.5 '1 n-hexane'
2 0.000 0.000 0.500 13.3 2.4 ?
3 0.057 -0.838 0.855 208.6 48.5 C6H14
4 -0.034 0.434 0.621 10.6 0.0 ?
5 0.034 0.566 0.379 10.6 0.0 ?
6 0.443 0.340 0.645 208.6 48.5 C6H14
7 0.557 -0.336 0.355 208.6 48.5 C6H14
8 0.466 0.066 0.121 10.6 0.0 ?
9 0.500 0.500 0.000 13.3 2.4 ?
10 0.534 0.934 0.879 10.6 0.0 ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Vapour deposition'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_220625_s1_flz_p5m1
_database_code_depnum_ccdc_archive 'CCDC 2323573'
loop_
_audit_author_name
_audit_author_address
Pfour
;Sichuan University
China
;
_audit_update_record             
;
2024-01-05 deposited with the CCDC.	2024-10-21 downloaded from the CCDC.
;
_audit_creation_date             2022-06-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C57 H56 Br2 O10, C2 H3 N'
_chemical_formula_sum            'C59 H59 Br2 N O10'
_chemical_formula_weight         1101.89
_chemical_melting_point          ?
_chemical_oxdiff_formula         c12h12n2o3br1
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'
Br Br -0.2901 2.4595 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.7611(8)
_cell_length_b                   12.0573(7)
_cell_length_c                   22.3244(15)
_cell_angle_alpha                83.405(5)
_cell_angle_beta                 86.013(6)
_cell_angle_gamma                66.593(6)
_cell_volume                     2885.0(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3804
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.8820
_cell_measurement_theta_min      3.2570
_shelx_estimated_absorpt_T_max   0.712
_shelx_estimated_absorpt_T_min   0.629
_exptl_absorpt_coefficient_mu    1.460
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65544
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1140
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_av_unetI/netI     0.1050
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            24139
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_min         3.119
_diffrn_ambient_temperature      293.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0874
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -24.00   14.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.4773  -19.0000   30.0000 38

#__ type_ start__ end____ width___ exp.time_
  2 omega  -32.00   45.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.4773   57.0000   90.0000 77

#__ type_ start__ end____ width___ exp.time_
  3 omega  -24.00   23.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.4773  -99.0000  150.0000 47

#__ type_ start__ end____ width___ exp.time_
  4 omega  -61.00  -35.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.4773 -178.0000 -150.0000 26

#__ type_ start__ end____ width___ exp.time_
  5 omega  -50.00   44.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       17.6648  -77.0000 -150.0000 94

#__ type_ start__ end____ width___ exp.time_
  6 omega   27.00   65.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       17.6648   57.0000   30.0000 38

#__ type_ start__ end____ width___ exp.time_
  7 omega    1.00   85.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       17.6648   57.0000  -30.0000 84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0571805000
_diffrn_orient_matrix_UB_12      0.0052900000
_diffrn_orient_matrix_UB_13      -0.0110928000
_diffrn_orient_matrix_UB_21      -0.0273328000
_diffrn_orient_matrix_UB_22      0.0091871000
_diffrn_orient_matrix_UB_23      0.0293185000
_diffrn_orient_matrix_UB_31      -0.0174655000
_diffrn_orient_matrix_UB_32      0.0635172000
_diffrn_orient_matrix_UB_33      -0.0064076000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5239
_reflns_number_total             11778
_reflns_odcompleteness_completeness 99.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.490
_refine_diff_density_min         -0.552
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     658
_refine_ls_number_reflns         11778
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1529
_refine_ls_R_factor_gt           0.0696
_refine_ls_restrained_S_all      0.999
_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)+(0.0711P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1636
_refine_ls_wR_factor_ref         0.1985
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C14(H14A,H14B), C21(H21A,H21B), C28(H28A,H28B), C35(H35A,H35B),
 C38(H38A,H38B), C45(H45A,H45B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C10(H10), C13(H13), C17(H17), C20(H20), C24(H24), C27(H27),
 C31(H31), C34(H34), C41(H41), C42(H42), C43(H43), C44(H44), C48(H48), C49(H49),
  C50(H50), C51(H51)
2.c Idealised Me refined as rotating group:
 C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C52(H52A,H52B,H52C), C53(H53A,H53B,
 H53C), C54(H54A,H54B,H54C), C55(H55A,H55B,H55C), C56(H56A,H56B,H56C), C57(H57A,
 H57B,H57C), C59(H59A,H59B,H59C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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
Br1 Br 1.26843(6) 0.23178(6) 0.12480(4) 0.1077(3) Uani 1 1 d . . . . .
O1 O 0.8905(3) 0.8849(3) 0.03185(16) 0.0769(11) Uani 1 1 d . . . . .
C1 C 0.7457(4) 0.9967(4) 0.1017(2) 0.0496(11) Uani 1 1 d . . . . .
Br2 Br 0.41590(6) 0.98609(5) 0.42317(3) 0.0930(3) Uani 1 1 d . . . . .
O2 O 0.5313(3) 0.9164(3) 0.20950(16) 0.0700(10) Uani 1 1 d . . . . .
C2 C 0.8018(4) 0.8896(4) 0.0756(2) 0.0574(12) Uani 1 1 d . . . . .
O3 O 0.8803(3) 0.5108(3) 0.15703(14) 0.0612(8) Uani 1 1 d . . . . .
C3 C 0.7665(4) 0.7925(4) 0.0953(2) 0.0589(12) Uani 1 1 d . . . . .
H3 H 0.804594 0.719732 0.077772 0.071 Uiso 1 1 calc R . . . .
O4 O 0.6666(3) 0.6060(3) 0.38405(14) 0.0599(8) Uani 1 1 d . . . . .
C4 C 0.6765(4) 0.8028(4) 0.1401(2) 0.0518(11) Uani 1 1 d . . . . .
O5 O 1.1558(3) 0.3585(3) 0.34191(16) 0.0666(10) Uani 1 1 d . . . . .
C5 C 0.6212(4) 0.9099(4) 0.1660(2) 0.0537(12) Uani 1 1 d . . . . .
O6 O 0.9742(3) 0.7411(3) 0.48347(14) 0.0588(8) Uani 1 1 d . . . . .
C6 C 0.6542(4) 1.0070(4) 0.1462(2) 0.0568(12) Uani 1 1 d . . . . .
H6 H 0.614321 1.080238 0.163147 0.068 Uiso 1 1 calc R . . . .
O7 O 1.3663(3) 0.6576(3) 0.33536(16) 0.0674(9) Uani 1 1 d . . . . .
C7 C 0.6459(4) 0.6925(4) 0.1618(2) 0.0538(12) Uani 1 1 d . . . . .
H7A H 0.557384 0.719638 0.169919 0.065 Uiso 1 1 calc R . . . .
H7B H 0.667320 0.638907 0.129916 0.065 Uiso 1 1 calc R . . . .
O8 O 0.9987(3) 1.1084(3) 0.36390(15) 0.0635(9) Uani 1 1 d . . . . .
C8 C 0.7134(4) 0.6224(4) 0.2179(2) 0.0484(11) Uani 1 1 d . . . . .
O9 O 1.2106(3) 0.9597(4) 0.15652(16) 0.0841(11) Uani 1 1 d . . . . .
C9 C 0.8326(4) 0.5322(4) 0.2152(2) 0.0462(11) Uani 1 1 d . . . . .
O10 O 0.7118(3) 1.2389(3) 0.18443(18) 0.0770(11) Uani 1 1 d . . . . .
C10 C 0.8938(4) 0.4706(3) 0.2671(2) 0.0454(10) Uani 1 1 d . . . . .
H10 H 0.973479 0.411158 0.263934 0.054 Uiso 1 1 calc R . . . .
C11 C 0.8395(3) 0.4951(3) 0.32349(19) 0.0410(10) Uani 1 1 d . . . . .
C12 C 0.7210(4) 0.5865(4) 0.3268(2) 0.0470(11) Uani 1 1 d . . . . .
C13 C 0.6604(4) 0.6460(4) 0.2751(2) 0.0466(10) Uani 1 1 d . . . . .
H13 H 0.580342 0.704661 0.278365 0.056 Uiso 1 1 calc R . . . .
C14 C 0.9098(4) 0.4304(4) 0.3799(2) 0.0470(10) Uani 1 1 d . . . . .
H14A H 0.851488 0.429573 0.412675 0.056 Uiso 1 1 calc R . . . .
H14B H 0.961198 0.346954 0.373023 0.056 Uiso 1 1 calc R . . . .
C15 C 0.9898(4) 0.4913(3) 0.39732(19) 0.0428(10) Uani 1 1 d . . . . .
C16 C 1.1138(4) 0.4558(3) 0.3769(2) 0.0478(11) Uani 1 1 d . . . . .
C17 C 1.1860(4) 0.5133(4) 0.3930(2) 0.0500(11) Uani 1 1 d . . . . .
H17 H 1.268748 0.485952 0.380242 0.060 Uiso 1 1 calc R . . . .
C18 C 1.1385(4) 0.6113(3) 0.42791(18) 0.0432(10) Uani 1 1 d . . . . .
C19 C 1.0154(4) 0.6465(3) 0.44806(18) 0.0429(10) Uani 1 1 d . . . . .
C20 C 0.9438(4) 0.5879(3) 0.43294(18) 0.0446(10) Uani 1 1 d . . . . .
H20 H 0.861896 0.613800 0.446962 0.054 Uiso 1 1 calc R . . . .
C21 C 1.2181(4) 0.6765(4) 0.4414(2) 0.0490(11) Uani 1 1 d . . . . .
H21A H 1.304385 0.620646 0.441346 0.059 Uiso 1 1 calc R . . . .
H21B H 1.196216 0.704565 0.481289 0.059 Uiso 1 1 calc R . . . .
C22 C 1.2011(4) 0.7843(4) 0.39500(18) 0.0427(10) Uani 1 1 d . . . . .
C23 C 1.2721(4) 0.7712(4) 0.3417(2) 0.0491(11) Uani 1 1 d . . . . .
C24 C 1.2535(4) 0.8670(4) 0.2996(2) 0.0512(11) Uani 1 1 d . . . . .
H24 H 1.303671 0.855759 0.264886 0.061 Uiso 1 1 calc R . . . .
C25 C 1.1624(4) 0.9809(4) 0.3067(2) 0.0482(11) Uani 1 1 d . . . . .
C26 C 1.0889(4) 0.9943(4) 0.3596(2) 0.0460(10) Uani 1 1 d . . . . .
C27 C 1.1100(4) 0.8976(4) 0.4030(2) 0.0470(10) Uani 1 1 d . . . . .
H27 H 1.061943 0.908850 0.438452 0.056 Uiso 1 1 calc R . . . .
C28 C 1.1394(4) 1.0861(4) 0.2587(2) 0.0598(12) Uani 1 1 d . . . . .
H28A H 1.217222 1.078216 0.238185 0.072 Uiso 1 1 calc R . . . .
H28B H 1.108121 1.161240 0.277863 0.072 Uiso 1 1 calc R . . . .
C29 C 1.0474(4) 1.0924(4) 0.2127(2) 0.0508(11) Uani 1 1 d . . . . .
C30 C 1.0860(4) 1.0277(4) 0.1617(2) 0.0562(12) Uani 1 1 d . . . . .
C31 C 1.0026(4) 1.0349(4) 0.1208(2) 0.0524(11) Uani 1 1 d . . . . .
H31 H 1.030556 0.992752 0.086701 0.063 Uiso 1 1 calc R . . . .
C32 C 0.8755(4) 1.1041(4) 0.1285(2) 0.0526(11) Uani 1 1 d . . . . .
C33 C 0.8371(4) 1.1697(4) 0.1788(2) 0.0554(12) Uani 1 1 d . . . . .
C34 C 0.9222(4) 1.1638(4) 0.2204(2) 0.0517(11) Uani 1 1 d . . . . .
H34 H 0.895105 1.208045 0.253798 0.062 Uiso 1 1 calc R . . . .
C35 C 0.7832(4) 1.1036(4) 0.0847(2) 0.0616(13) Uani 1 1 d . . . . .
H35A H 0.819752 1.098436 0.044219 0.074 Uiso 1 1 calc R . . . .
H35B H 0.710268 1.178784 0.084793 0.074 Uiso 1 1 calc R . . . .
C36 C 0.9570(6) 0.7740(5) 0.0085(3) 0.0898(19) Uani 1 1 d . . . . .
H36A H 1.017948 0.782390 -0.020484 0.135 Uiso 1 1 calc GR . . . .
H36B H 0.901371 0.749403 -0.010630 0.135 Uiso 1 1 calc GR . . . .
H36C H 0.997570 0.713825 0.040674 0.135 Uiso 1 1 calc GR . . . .
C37 C 0.4987(5) 1.0076(5) 0.2490(3) 0.0833(17) Uani 1 1 d . . . . .
H37A H 0.451785 1.084814 0.227871 0.125 Uiso 1 1 calc GR . . . .
H37B H 0.572453 1.009286 0.264002 0.125 Uiso 1 1 calc GR . . . .
H37C H 0.449503 0.990880 0.282179 0.125 Uiso 1 1 calc GR . . . .
C38 C 1.0038(4) 0.4198(4) 0.1484(2) 0.0615(13) Uani 1 1 d . . . . .
H38A H 1.009282 0.388035 0.109806 0.074 Uiso 1 1 calc R . . . .
H38B H 1.018736 0.353090 0.179668 0.074 Uiso 1 1 calc R . . . .
C39 C 1.1032(5) 0.4695(5) 0.1501(2) 0.0586(12) Uani 1 1 d . . . . .
C40 C 1.2244(5) 0.3983(5) 0.1385(2) 0.0731(15) Uani 1 1 d . . . . .
C41 C 1.3183(6) 0.4420(7) 0.1348(3) 0.097(2) Uani 1 1 d . . . . .
H41 H 1.399819 0.391828 0.125976 0.117 Uiso 1 1 calc R . . . .
C42 C 1.2877(8) 0.5590(9) 0.1443(3) 0.109(2) Uani 1 1 d . . . . .
H42 H 1.349083 0.589839 0.141791 0.131 Uiso 1 1 calc R . . . .
C43 C 1.1668(8) 0.6337(7) 0.1576(3) 0.101(2) Uani 1 1 d . . . . .
H43 H 1.147514 0.713686 0.164914 0.122 Uiso 1 1 calc R . . . .
C44 C 1.0742(6) 0.5894(5) 0.1599(2) 0.0736(15) Uani 1 1 d . . . . .
H44 H 0.992546 0.640132 0.168169 0.088 Uiso 1 1 calc R . . . .
C45 C 0.5821(4) 0.7266(4) 0.3923(2) 0.0559(12) Uani 1 1 d . . . . .
H45A H 0.515514 0.751945 0.363952 0.067 Uiso 1 1 calc R . . . .
H45B H 0.624401 0.781613 0.384857 0.067 Uiso 1 1 calc R . . . .
C46 C 0.5298(4) 0.7312(4) 0.4556(2) 0.0523(11) Uani 1 1 d . . . . .
C47 C 0.4526(4) 0.8404(4) 0.4757(2) 0.0616(13) Uani 1 1 d . . . . .
C48 C 0.4006(5) 0.8483(6) 0.5341(3) 0.0769(16) Uani 1 1 d . . . . .
H48 H 0.351493 0.923530 0.547360 0.092 Uiso 1 1 calc R . . . .
C49 C 0.4223(5) 0.7462(6) 0.5710(3) 0.0767(16) Uani 1 1 d . . . . .
H49 H 0.386925 0.750797 0.609678 0.092 Uiso 1 1 calc R . . . .
C50 C 0.4962(5) 0.6351(5) 0.5520(3) 0.0768(16) Uani 1 1 d . . . . .
H50 H 0.509656 0.564515 0.577331 0.092 Uiso 1 1 calc R . . . .
C51 C 0.5507(4) 0.6292(5) 0.4944(2) 0.0594(12) Uani 1 1 d . . . . .
H51 H 0.602621 0.553976 0.482063 0.071 Uiso 1 1 calc R . . . .
C52 C 1.2806(5) 0.3125(6) 0.3217(3) 0.110(3) Uani 1 1 d . . . . .
H52A H 1.295782 0.373203 0.294601 0.165 Uiso 1 1 calc GR . . . .
H52B H 1.297456 0.241714 0.301167 0.165 Uiso 1 1 calc GR . . . .
H52C H 1.333485 0.291296 0.355672 0.165 Uiso 1 1 calc GR . . . .
C53 C 0.8475(4) 0.7889(4) 0.5011(2) 0.0693(14) Uani 1 1 d . . . . .
H53A H 0.797718 0.816531 0.465795 0.104 Uiso 1 1 calc GR . . . .
H53B H 0.830833 0.855817 0.524562 0.104 Uiso 1 1 calc GR . . . .
H53C H 0.827694 0.727005 0.524752 0.104 Uiso 1 1 calc GR . . . .
C54 C 1.3717(5) 0.6110(5) 0.2794(3) 0.0864(19) Uani 1 1 d . . . . .
H54A H 1.399798 0.656739 0.248277 0.130 Uiso 1 1 calc GR . . . .
H54B H 1.290691 0.617231 0.270182 0.130 Uiso 1 1 calc GR . . . .
H54C H 1.428179 0.527333 0.281758 0.130 Uiso 1 1 calc GR . . . .
C55 C 0.9130(4) 1.1236(4) 0.4126(2) 0.0692(15) Uani 1 1 d . . . . .
H55A H 0.851544 1.205264 0.409157 0.104 Uiso 1 1 calc GR . . . .
H55B H 0.955384 1.108305 0.449802 0.104 Uiso 1 1 calc GR . . . .
H55C H 0.873432 1.067757 0.412113 0.104 Uiso 1 1 calc GR . . . .
C56 C 1.2600(5) 0.9144(6) 0.1019(3) 0.0937(19) Uani 1 1 d . . . . .
H56A H 1.237858 0.979749 0.070308 0.140 Uiso 1 1 calc GR . . . .
H56B H 1.227640 0.856241 0.093568 0.140 Uiso 1 1 calc GR . . . .
H56C H 1.348588 0.875728 0.104034 0.140 Uiso 1 1 calc GR . . . .
C57 C 0.6668(5) 1.2963(6) 0.2387(3) 0.114(3) Uani 1 1 d . . . . .
H57A H 0.577932 1.334138 0.238605 0.172 Uiso 1 1 calc GR . . . .
H57B H 0.699817 1.356692 0.241253 0.172 Uiso 1 1 calc GR . . . .
H57C H 0.692400 1.236628 0.272830 0.172 Uiso 1 1 calc GR . . . .
N1 N 0.7619(6) 0.9680(7) 0.3442(3) 0.150(3) Uani 1 1 d . . . . .
C58 C 0.8349(7) 0.8992(7) 0.3181(3) 0.101(2) Uani 1 1 d . . . . .
C59 C 0.9287(7) 0.8146(7) 0.2800(4) 0.139(3) Uani 1 1 d . . . . .
H59A H 0.952819 0.859626 0.246903 0.208 Uiso 1 1 calc GR . . . .
H59B H 0.894783 0.763331 0.264680 0.208 Uiso 1 1 calc GR . . . .
H59C H 0.999872 0.765500 0.303463 0.208 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 C40 1.920(6) . ?
O1 C2 1.366(5) . ?
O1 C36 1.394(6) . ?
C1 C2 1.373(6) . ?
C1 C6 1.392(6) . ?
C1 C35 1.522(6) . ?
Br2 C47 1.908(5) . ?
O2 C5 1.371(5) . ?
O2 C37 1.405(6) . ?
C2 C3 1.406(6) . ?
O3 C9 1.389(5) . ?
O3 C38 1.448(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.384(6) . ?
O4 C12 1.391(5) . ?
O4 C45 1.423(5) . ?
C4 C5 1.370(6) . ?
C4 C7 1.529(6) . ?
O5 C16 1.388(5) . ?
O5 C52 1.408(5) . ?
C5 C6 1.390(6) . ?
O6 C19 1.369(4) . ?
O6 C53 1.412(5) . ?
C6 H6 0.9300 . ?
O7 C23 1.393(5) . ?
O7 C54 1.415(6) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.508(6) . ?
O8 C26 1.373(5) . ?
O8 C55 1.407(5) . ?
C8 C9 1.394(6) . ?
C8 C13 1.390(6) . ?
O9 C30 1.370(5) . ?
O9 C56 1.387(6) . ?
C9 C10 1.380(6) . ?
O10 C33 1.380(5) . ?
O10 C57 1.429(6) . ?
C10 H10 0.9300 . ?
C10 C11 1.380(5) . ?
C11 C12 1.395(5) . ?
C11 C14 1.511(6) . ?
C12 C13 1.368(6) . ?
C13 H13 0.9300 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.497(5) . ?
C15 C16 1.405(5) . ?
C15 C20 1.391(5) . ?
C16 C17 1.378(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.393(5) . ?
C18 C19 1.394(5) . ?
C18 C21 1.504(5) . ?
C19 C20 1.374(5) . ?
C20 H20 0.9300 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.522(6) . ?
C22 C23 1.392(6) . ?
C22 C27 1.383(5) . ?
C23 C24 1.359(6) . ?
C24 H24 0.9300 . ?
C24 C25 1.384(6) . ?
C25 C26 1.400(6) . ?
C25 C28 1.510(6) . ?
C26 C27 1.381(6) . ?
C27 H27 0.9300 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.516(6) . ?
C29 C30 1.401(6) . ?
C29 C34 1.390(6) . ?
C30 C31 1.358(6) . ?
C31 H31 0.9300 . ?
C31 C32 1.403(6) . ?
C32 C33 1.393(6) . ?
C32 C35 1.514(6) . ?
C33 C34 1.388(6) . ?
C34 H34 0.9300 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 C39 1.515(6) . ?
C39 C40 1.365(7) . ?
C39 C44 1.388(6) . ?
C40 C41 1.394(8) . ?
C41 H41 0.9300 . ?
C41 C42 1.349(9) . ?
C42 H42 0.9300 . ?
C42 C43 1.381(9) . ?
C43 H43 0.9300 . ?
C43 C44 1.386(8) . ?
C44 H44 0.9300 . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 C46 1.500(6) . ?
C46 C47 1.374(6) . ?
C46 C51 1.367(6) . ?
C47 C48 1.399(7) . ?
C48 H48 0.9300 . ?
C48 C49 1.343(7) . ?
C49 H49 0.9300 . ?
C49 C50 1.372(7) . ?
C50 H50 0.9300 . ?
C50 C51 1.392(7) . ?
C51 H51 0.9300 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
N1 C58 1.114(8) . ?
C58 C59 1.468(9) . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 O1 C36 117.9(4) . . ?
C2 C1 C6 119.2(4) . . ?
C2 C1 C35 121.9(4) . . ?
C6 C1 C35 118.8(4) . . ?
C5 O2 C37 118.4(4) . . ?
O1 C2 C1 116.7(4) . . ?
O1 C2 C3 124.3(4) . . ?
C1 C2 C3 119.0(4) . . ?
C9 O3 C38 119.4(4) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 C2 121.5(4) . . ?
C4 C3 H3 119.3 . . ?
C12 O4 C45 116.2(3) . . ?
C3 C4 C7 119.3(4) . . ?
C5 C4 C3 119.0(4) . . ?
C5 C4 C7 121.6(4) . . ?
C16 O5 C52 119.1(4) . . ?
O2 C5 C6 123.1(4) . . ?
C4 C5 O2 116.9(4) . . ?
C4 C5 C6 119.9(4) . . ?
C19 O6 C53 118.2(3) . . ?
C1 C6 H6 119.4 . . ?
C5 C6 C1 121.2(4) . . ?
C5 C6 H6 119.4 . . ?
C23 O7 C54 115.4(4) . . ?
C4 C7 H7A 109.0 . . ?
C4 C7 H7B 109.0 . . ?
H7A C7 H7B 107.8 . . ?
C8 C7 C4 113.1(3) . . ?
C8 C7 H7A 109.0 . . ?
C8 C7 H7B 109.0 . . ?
C26 O8 C55 117.3(3) . . ?
C9 C8 C7 121.9(4) . . ?
C13 C8 C7 121.5(4) . . ?
C13 C8 C9 116.6(4) . . ?
C30 O9 C56 119.2(4) . . ?
O3 C9 C8 114.2(4) . . ?
C10 C9 O3 124.7(4) . . ?
C10 C9 C8 121.1(4) . . ?
C33 O10 C57 118.0(4) . . ?
C9 C10 H10 119.3 . . ?
C9 C10 C11 121.5(4) . . ?
C11 C10 H10 119.3 . . ?
C10 C11 C12 117.9(4) . . ?
C10 C11 C14 120.8(4) . . ?
C12 C11 C14 121.2(4) . . ?
O4 C12 C11 116.7(4) . . ?
C13 C12 O4 123.0(4) . . ?
C13 C12 C11 120.1(4) . . ?
C8 C13 H13 118.6 . . ?
C12 C13 C8 122.7(4) . . ?
C12 C13 H13 118.6 . . ?
C11 C14 H14A 109.4 . . ?
C11 C14 H14B 109.4 . . ?
H14A C14 H14B 108.0 . . ?
C15 C14 C11 111.3(3) . . ?
C15 C14 H14A 109.4 . . ?
C15 C14 H14B 109.4 . . ?
C16 C15 C14 121.5(3) . . ?
C20 C15 C14 121.6(4) . . ?
C20 C15 C16 117.0(4) . . ?
O5 C16 C15 114.9(4) . . ?
C17 C16 O5 124.4(4) . . ?
C17 C16 C15 120.8(4) . . ?
C16 C17 H17 119.1 . . ?
C16 C17 C18 121.8(4) . . ?
C18 C17 H17 119.1 . . ?
C17 C18 C19 117.3(4) . . ?
C17 C18 C21 120.3(4) . . ?
C19 C18 C21 122.5(3) . . ?
O6 C19 C18 115.0(4) . . ?
O6 C19 C20 124.0(4) . . ?
C20 C19 C18 121.0(4) . . ?
C15 C20 H20 118.9 . . ?
C19 C20 C15 122.1(4) . . ?
C19 C20 H20 118.9 . . ?
C18 C21 H21A 109.4 . . ?
C18 C21 H21B 109.4 . . ?
C18 C21 C22 111.1(4) . . ?
H21A C21 H21B 108.0 . . ?
C22 C21 H21A 109.4 . . ?
C22 C21 H21B 109.4 . . ?
C23 C22 C21 121.3(4) . . ?
C27 C22 C21 120.9(4) . . ?
C27 C22 C23 117.7(4) . . ?
C22 C23 O7 116.9(4) . . ?
C24 C23 O7 122.1(4) . . ?
C24 C23 C22 120.9(4) . . ?
C23 C24 H24 118.9 . . ?
C23 C24 C25 122.2(4) . . ?
C25 C24 H24 118.9 . . ?
C24 C25 C26 117.2(4) . . ?
C24 C25 C28 122.0(4) . . ?
C26 C25 C28 120.8(4) . . ?
O8 C26 C25 114.9(4) . . ?
O8 C26 C27 124.6(4) . . ?
C27 C26 C25 120.5(4) . . ?
C22 C27 H27 119.3 . . ?
C26 C27 C22 121.4(4) . . ?
C26 C27 H27 119.3 . . ?
C25 C28 H28A 109.1 . . ?
C25 C28 H28B 109.1 . . ?
C25 C28 C29 112.5(3) . . ?
H28A C28 H28B 107.8 . . ?
C29 C28 H28A 109.1 . . ?
C29 C28 H28B 109.1 . . ?
C30 C29 C28 121.3(4) . . ?
C34 C29 C28 120.2(4) . . ?
C34 C29 C30 118.5(4) . . ?
O9 C30 C29 115.7(4) . . ?
C31 C30 O9 123.6(4) . . ?
C31 C30 C29 120.6(4) . . ?
C30 C31 H31 119.2 . . ?
C30 C31 C32 121.7(4) . . ?
C32 C31 H31 119.2 . . ?
C31 C32 C35 120.8(4) . . ?
C33 C32 C31 117.8(4) . . ?
C33 C32 C35 121.4(4) . . ?
O10 C33 C32 116.4(4) . . ?
O10 C33 C34 123.0(4) . . ?
C34 C33 C32 120.7(4) . . ?
C29 C34 H34 119.6 . . ?
C33 C34 C29 120.7(4) . . ?
C33 C34 H34 119.6 . . ?
C1 C35 H35A 109.5 . . ?
C1 C35 H35B 109.5 . . ?
C32 C35 C1 110.8(4) . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 108.1 . . ?
O1 C36 H36A 109.5 . . ?
O1 C36 H36B 109.5 . . ?
O1 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O2 C37 H37A 109.5 . . ?
O2 C37 H37B 109.5 . . ?
O2 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O3 C38 H38A 109.1 . . ?
O3 C38 H38B 109.1 . . ?
O3 C38 C39 112.5(3) . . ?
H38A C38 H38B 107.8 . . ?
C39 C38 H38A 109.1 . . ?
C39 C38 H38B 109.1 . . ?
C40 C39 C38 120.3(4) . . ?
C40 C39 C44 117.9(5) . . ?
C44 C39 C38 121.7(5) . . ?
C39 C40 Br1 119.2(4) . . ?
C39 C40 C41 122.7(5) . . ?
C41 C40 Br1 118.1(5) . . ?
C40 C41 H41 120.9 . . ?
C42 C41 C40 118.3(6) . . ?
C42 C41 H41 120.9 . . ?
C41 C42 H42 119.5 . . ?
C41 C42 C43 121.1(7) . . ?
C43 C42 H42 119.5 . . ?
C42 C43 H43 120.0 . . ?
C42 C43 C44 119.9(6) . . ?
C44 C43 H43 120.0 . . ?
C39 C44 H44 119.9 . . ?
C43 C44 C39 120.1(6) . . ?
C43 C44 H44 119.9 . . ?
O4 C45 H45A 109.8 . . ?
O4 C45 H45B 109.8 . . ?
O4 C45 C46 109.3(4) . . ?
H45A C45 H45B 108.3 . . ?
C46 C45 H45A 109.8 . . ?
C46 C45 H45B 109.8 . . ?
C47 C46 C45 120.0(5) . . ?
C51 C46 C45 122.6(4) . . ?
C51 C46 C47 117.4(4) . . ?
C46 C47 Br2 119.6(4) . . ?
C46 C47 C48 121.7(5) . . ?
C48 C47 Br2 118.7(4) . . ?
C47 C48 H48 120.3 . . ?
C49 C48 C47 119.4(5) . . ?
C49 C48 H48 120.3 . . ?
C48 C49 H49 119.7 . . ?
C48 C49 C50 120.5(5) . . ?
C50 C49 H49 119.7 . . ?
C49 C50 H50 120.3 . . ?
C49 C50 C51 119.4(6) . . ?
C51 C50 H50 120.3 . . ?
C46 C51 C50 121.5(5) . . ?
C46 C51 H51 119.2 . . ?
C50 C51 H51 119.2 . . ?
O5 C52 H52A 109.5 . . ?
O5 C52 H52B 109.5 . . ?
O5 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O6 C53 H53A 109.5 . . ?
O6 C53 H53B 109.5 . . ?
O6 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
O7 C54 H54A 109.5 . . ?
O7 C54 H54B 109.5 . . ?
O7 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
O8 C55 H55A 109.5 . . ?
O8 C55 H55B 109.5 . . ?
O8 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O9 C56 H56A 109.5 . . ?
O9 C56 H56B 109.5 . . ?
O9 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
O10 C57 H57A 109.5 . . ?
O10 C57 H57B 109.5 . . ?
O10 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
N1 C58 C59 176.1(9) . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Br1 C40 C41 C42 179.8(5) . . . . ?
O1 C2 C3 C4 179.6(4) . . . . ?
C1 C2 C3 C4 0.3(7) . . . . ?
Br2 C47 C48 C49 177.8(4) . . . . ?
O2 C5 C6 C1 -179.7(4) . . . . ?
C2 C1 C6 C5 1.9(7) . . . . ?
C2 C1 C35 C32 -96.0(5) . . . . ?
C2 C3 C4 C5 -0.4(7) . . . . ?
C2 C3 C4 C7 -177.2(4) . . . . ?
O3 C9 C10 C11 -178.7(3) . . . . ?
O3 C38 C39 C40 -175.4(4) . . . . ?
O3 C38 C39 C44 0.9(7) . . . . ?
C3 C4 C5 O2 179.0(4) . . . . ?
C3 C4 C5 C6 1.3(7) . . . . ?
C3 C4 C7 C8 96.3(5) . . . . ?
O4 C12 C13 C8 -177.3(4) . . . . ?
O4 C45 C46 C47 175.2(4) . . . . ?
O4 C45 C46 C51 -8.2(6) . . . . ?
C4 C5 C6 C1 -2.1(7) . . . . ?
C4 C7 C8 C9 -86.0(5) . . . . ?
C4 C7 C8 C13 93.0(5) . . . . ?
O5 C16 C17 C18 179.5(4) . . . . ?
C5 C4 C7 C8 -80.4(5) . . . . ?
O6 C19 C20 C15 -179.3(4) . . . . ?
C6 C1 C2 O1 179.6(4) . . . . ?
C6 C1 C2 C3 -1.0(7) . . . . ?
C6 C1 C35 C32 82.2(5) . . . . ?
O7 C23 C24 C25 -178.0(4) . . . . ?
C7 C4 C5 O2 -4.3(7) . . . . ?
C7 C4 C5 C6 178.0(4) . . . . ?
C7 C8 C9 O3 -2.1(5) . . . . ?
C7 C8 C9 C10 178.8(4) . . . . ?
C7 C8 C13 C12 -177.9(4) . . . . ?
O8 C26 C27 C22 178.6(4) . . . . ?
C8 C9 C10 C11 0.4(6) . . . . ?
O9 C30 C31 C32 178.9(4) . . . . ?
C9 O3 C38 C39 -85.8(5) . . . . ?
C9 C8 C13 C12 1.2(6) . . . . ?
C9 C10 C11 C12 -1.3(6) . . . . ?
C9 C10 C11 C14 -177.5(4) . . . . ?
O10 C33 C34 C29 179.8(4) . . . . ?
C10 C11 C12 O4 177.6(3) . . . . ?
C10 C11 C12 C13 2.1(6) . . . . ?
C10 C11 C14 C15 84.2(4) . . . . ?
C11 C12 C13 C8 -2.1(6) . . . . ?
C11 C14 C15 C16 -91.8(5) . . . . ?
C11 C14 C15 C20 86.3(5) . . . . ?
C12 O4 C45 C46 178.5(3) . . . . ?
C12 C11 C14 C15 -91.9(4) . . . . ?
C13 C8 C9 O3 178.9(3) . . . . ?
C13 C8 C9 C10 -0.3(6) . . . . ?
C14 C11 C12 O4 -6.2(5) . . . . ?
C14 C11 C12 C13 178.3(4) . . . . ?
C14 C15 C16 O5 -2.3(6) . . . . ?
C14 C15 C16 C17 179.5(4) . . . . ?
C14 C15 C20 C19 -178.4(4) . . . . ?
C15 C16 C17 C18 -2.6(7) . . . . ?
C16 C15 C20 C19 -0.3(6) . . . . ?
C16 C17 C18 C19 2.4(7) . . . . ?
C16 C17 C18 C21 -176.3(4) . . . . ?
C17 C18 C19 O6 178.4(4) . . . . ?
C17 C18 C19 C20 -1.3(6) . . . . ?
C17 C18 C21 C22 92.6(5) . . . . ?
C18 C19 C20 C15 0.3(6) . . . . ?
C18 C21 C22 C23 -87.8(5) . . . . ?
C18 C21 C22 C27 88.9(4) . . . . ?
C19 C18 C21 C22 -86.0(5) . . . . ?
C20 C15 C16 O5 179.6(4) . . . . ?
C20 C15 C16 C17 1.4(7) . . . . ?
C21 C18 C19 O6 -3.0(6) . . . . ?
C21 C18 C19 C20 177.4(4) . . . . ?
C21 C22 C23 O7 -5.5(6) . . . . ?
C21 C22 C23 C24 177.8(4) . . . . ?
C21 C22 C27 C26 -176.1(4) . . . . ?
C22 C23 C24 C25 -1.4(7) . . . . ?
C23 C22 C27 C26 0.7(6) . . . . ?
C23 C24 C25 C26 0.1(6) . . . . ?
C23 C24 C25 C28 -177.9(4) . . . . ?
C24 C25 C26 O8 -179.0(4) . . . . ?
C24 C25 C26 C27 1.6(6) . . . . ?
C24 C25 C28 C29 88.5(5) . . . . ?
C25 C26 C27 C22 -2.0(6) . . . . ?
C25 C28 C29 C30 -87.1(5) . . . . ?
C25 C28 C29 C34 93.2(5) . . . . ?
C26 C25 C28 C29 -89.3(5) . . . . ?
C27 C22 C23 O7 177.8(3) . . . . ?
C27 C22 C23 C24 1.0(6) . . . . ?
C28 C25 C26 O8 -1.0(6) . . . . ?
C28 C25 C26 C27 179.6(4) . . . . ?
C28 C29 C30 O9 -0.1(6) . . . . ?
C28 C29 C30 C31 -179.6(4) . . . . ?
C28 C29 C34 C33 -179.6(4) . . . . ?
C29 C30 C31 C32 -1.6(7) . . . . ?
C30 C29 C34 C33 0.7(6) . . . . ?
C30 C31 C32 C33 2.3(7) . . . . ?
C30 C31 C32 C35 -175.5(4) . . . . ?
C31 C32 C33 O10 178.7(4) . . . . ?
C31 C32 C33 C34 -1.6(6) . . . . ?
C31 C32 C35 C1 84.9(5) . . . . ?
C32 C33 C34 C29 0.1(7) . . . . ?
C33 C32 C35 C1 -93.0(5) . . . . ?
C34 C29 C30 O9 179.6(4) . . . . ?
C34 C29 C30 C31 0.0(6) . . . . ?
C35 C1 C2 O1 -2.2(7) . . . . ?
C35 C1 C2 C3 177.2(4) . . . . ?
C35 C1 C6 C5 -176.3(4) . . . . ?
C35 C32 C33 O10 -3.4(6) . . . . ?
C35 C32 C33 C34 176.3(4) . . . . ?
C36 O1 C2 C1 174.1(5) . . . . ?
C36 O1 C2 C3 -5.2(7) . . . . ?
C37 O2 C5 C4 161.6(5) . . . . ?
C37 O2 C5 C6 -20.8(7) . . . . ?
C38 O3 C9 C8 179.5(3) . . . . ?
C38 O3 C9 C10 -1.4(6) . . . . ?
C38 C39 C40 Br1 -3.6(7) . . . . ?
C38 C39 C40 C41 174.8(5) . . . . ?
C38 C39 C44 C43 -176.1(5) . . . . ?
C39 C40 C41 C42 1.4(10) . . . . ?
C40 C39 C44 C43 0.4(8) . . . . ?
C40 C41 C42 C43 0.2(11) . . . . ?
C41 C42 C43 C44 -1.5(11) . . . . ?
C42 C43 C44 C39 1.2(10) . . . . ?
C44 C39 C40 Br1 179.9(4) . . . . ?
C44 C39 C40 C41 -1.7(8) . . . . ?
C45 O4 C12 C11 150.1(4) . . . . ?
C45 O4 C12 C13 -34.5(6) . . . . ?
C45 C46 C47 Br2 -1.5(6) . . . . ?
C45 C46 C47 C48 179.1(4) . . . . ?
C45 C46 C51 C50 -176.7(4) . . . . ?
C46 C47 C48 C49 -2.8(8) . . . . ?
C47 C46 C51 C50 0.1(7) . . . . ?
C47 C48 C49 C50 1.0(9) . . . . ?
C48 C49 C50 C51 1.3(9) . . . . ?
C49 C50 C51 C46 -1.8(8) . . . . ?
C51 C46 C47 Br2 -178.4(3) . . . . ?
C51 C46 C47 C48 2.2(7) . . . . ?
C52 O5 C16 C15 -177.0(5) . . . . ?
C52 O5 C16 C17 1.0(8) . . . . ?
C53 O6 C19 C18 174.4(4) . . . . ?
C53 O6 C19 C20 -6.0(6) . . . . ?
C54 O7 C23 C22 132.8(4) . . . . ?
C54 O7 C23 C24 -50.5(6) . . . . ?
C55 O8 C26 C25 172.8(4) . . . . ?
C55 O8 C26 C27 -7.8(6) . . . . ?
C56 O9 C30 C29 -166.2(4) . . . . ?
C56 O9 C30 C31 13.3(7) . . . . ?
C57 O10 C33 C32 172.9(5) . . . . ?
C57 O10 C33 C34 -6.8(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Vapour deposition'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_yc_p5_f_200k_0ma
_database_code_depnum_ccdc_archive 'CCDC 2323535'
loop_
_audit_author_name
_audit_author_address
Ptwo
;Sichuan University
China
;
_audit_update_record             
;
2024-01-05 deposited with the CCDC.	2024-10-21 downloaded from the CCDC.
;
_audit_creation_date             2022-11-29
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C57 H54 F2 O10'
_chemical_formula_sum            'C57 H54 F2 O10'
_chemical_formula_weight         937.00
_chemical_melting_point          ?
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'
F F 0.0171 0.0103 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   14.0735(17)
_cell_length_b                   20.2388(17)
_cell_length_c                   19.436(2)
_cell_angle_alpha                90
_cell_angle_beta                 91.622(5)
_cell_angle_gamma                90
_cell_volume                     5533.9(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9329
_cell_measurement_temperature    200.0
_cell_measurement_theta_max      27.139
_cell_measurement_theta_min      2.707
_shelx_estimated_absorpt_T_max   0.989
_shelx_estimated_absorpt_T_min   0.975
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7004
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0790 before and 0.0560 after correction.
The Ratio of minimum to maximum transmission is 0.9394.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.125
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1976
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0608
_diffrn_reflns_av_unetI/netI     0.0294
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_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       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            39022
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.030
_diffrn_ambient_temperature      200.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3615
_reflns_number_total             4862
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.527
_refine_diff_density_min         -0.199
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       0.0015(3)
_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   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         4862
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0673
_refine_ls_R_factor_gt           0.0491
_refine_ls_restrained_S_all      1.043
_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)+(0.0752P)²+4.0976P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1324
_refine_ls_wR_factor_ref         0.1497
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: H00F(0.5) H00G(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C00E(H00A,H00B), C00N(H00D,H00E), C00Q(H00F,H00G), C00S(H00I,H00J)
3.b Aromatic/amide H refined with riding coordinates:
 C00C(H00C), C00H(H00H), C00L(H00L), C00O(H00O), C00P(H00P), C00V(H00V),
 C00W(H00W), C00X(H00X)
3.c Idealised Me refined as rotating group:
 C00Y(H00K,H00M,H00N), C00Z(H00Q,H00R,H00S), C010(H01A,H01B,H01C), C011(H01D,
 H01E,H01F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
O001 O 0.33612(10) 0.50771(8) 0.32519(7) 0.0436(4) Uani 1 1 d . . . . .
O002 O 0.36641(11) 0.29844(7) 0.47329(9) 0.0515(4) Uani 1 1 d . . . . .
O003 O 0.68671(10) 0.44747(8) 0.42186(8) 0.0518(4) Uani 1 1 d . . . . .
O004 O 0.69753(11) 0.19589(8) 0.41410(8) 0.0548(4) Uani 1 1 d . . . . .
F005 F 0.11010(11) 0.39327(9) 0.26264(8) 0.0762(5) Uani 1 1 d . . . . .
O006 O 0.34472(11) 0.09997(8) 0.32994(9) 0.0569(4) Uani 1 1 d . . . . .
C008 C 0.51981(14) 0.43943(10) 0.42695(9) 0.0341(4) Uani 1 1 d . . . . .
C009 C 0.53258(15) 0.18883(10) 0.43005(10) 0.0387(5) Uani 1 1 d . . . . .
C00A C 0.61057(15) 0.17113(10) 0.39186(11) 0.0403(5) Uani 1 1 d . . . . .
C00B C 0.18424(14) 0.46106(10) 0.34533(11) 0.0394(5) Uani 1 1 d . . . . .
C00C C 0.61448(15) 0.34395(11) 0.45833(10) 0.0410(5) Uani 1 1 d . . . . .
H00C H 0.6754 0.3245 0.4654 0.049 Uiso 1 1 calc R U . . .
C00D C 0.53377(15) 0.30671(10) 0.47058(10) 0.0377(5) Uani 1 1 d . . . . .
C00E C 0.51007(15) 0.50978(10) 0.40097(10) 0.0363(5) Uani 1 1 d . . . . .
H00A H 0.5655 0.5360 0.4175 0.044 Uiso 1 1 calc R U . . .
H00B H 0.4521 0.5299 0.4196 0.044 Uiso 1 1 calc R U . . .
C00F C 0.41729(14) 0.51022(9) 0.28664(10) 0.0337(4) Uani 1 1 d . . . . .
C00G C 0.50402(14) 0.51162(9) 0.32291(10) 0.0325(4) Uani 1 1 d . . . . .
C00H C 0.43905(14) 0.40243(10) 0.43995(10) 0.0362(5) Uani 1 1 d . . . . .
H00H H 0.3782 0.4224 0.4344 0.043 Uiso 1 1 calc R U . . .
C00I C 0.41335(14) 0.51127(9) 0.21501(10) 0.0352(4) Uani 1 1 d . . . . .
C00J C 0.60784(14) 0.40915(10) 0.43589(10) 0.0391(5) Uani 1 1 d . . . . .
C00K C 0.44540(14) 0.33692(10) 0.46083(10) 0.0375(5) Uani 1 1 d . . . . .
C00L C 0.44415(16) 0.16434(10) 0.40961(11) 0.0423(5) Uani 1 1 d . . . . .
H00L H 0.3902 0.1755 0.4356 0.051 Uiso 1 1 calc R U . . .
C00N C 0.25602(14) 0.47763(11) 0.29263(11) 0.0422(5) Uani 1 1 d . . . . .
H00D H 0.2757 0.4369 0.2687 0.051 Uiso 1 1 calc R U . . .
H00E H 0.2276 0.5081 0.2579 0.051 Uiso 1 1 calc R U . . .
C00O C 0.59917(15) 0.12984(10) 0.33492(11) 0.0403(5) Uani 1 1 d . . . . .
H00O H 0.6533 0.1177 0.3097 0.048 Uiso 1 1 calc R U . . .
C00P C 0.18495(16) 0.48622(11) 0.41198(12) 0.0463(5) Uani 1 1 d . . . . .
H00P H 0.2339 0.5157 0.4267 0.056 Uiso 1 1 calc R U . . .
C00Q C 0.5000 0.06356(14) 0.2500 0.0417(7) Uani 1 2 d S T P . .
H00F H 0.5565 0.0348 0.2463 0.050 Uiso 0.5 1 calc R U P . .
H00G H 0.4435 0.0348 0.2537 0.050 Uiso 0.5 1 calc R U P . .
C00R C 0.43237(15) 0.12407(10) 0.35232(11) 0.0421(5) Uani 1 1 d . . . . .
C00S C 0.54227(17) 0.23469(10) 0.49149(11) 0.0435(5) Uani 1 1 d . . . . .
H00I H 0.6048 0.2274 0.5149 0.052 Uiso 1 1 calc R U . . .
H00J H 0.4923 0.2241 0.5246 0.052 Uiso 1 1 calc R U . . .
C00T C 0.11113(16) 0.41839(12) 0.32787(12) 0.0501(6) Uani 1 1 d . . . . .
C00U C 0.51045(15) 0.10595(9) 0.31421(11) 0.0383(5) Uani 1 1 d . . . . .
C00V C 0.11467(18) 0.46854(12) 0.45708(13) 0.0536(6) Uani 1 1 d . . . . .
H00V H 0.1159 0.4861 0.5024 0.064 Uiso 1 1 calc R U . . .
C00W C 0.04314(17) 0.42577(12) 0.43682(14) 0.0553(6) Uani 1 1 d . . . . .
H00W H -0.0046 0.4140 0.4681 0.066 Uiso 1 1 calc R U . . .
C00X C 0.04072(17) 0.40015(13) 0.37143(14) 0.0583(7) Uani 1 1 d . . . . .
H00X H -0.0083 0.3706 0.3567 0.070 Uiso 1 1 calc R U . . .
C00Y C 0.27867(17) 0.31849(13) 0.44233(16) 0.0624(7) Uani 1 1 d . . . . .
H00K H 0.2874 0.3273 0.3933 0.094 Uiso 1 1 calc R U . . .
H00M H 0.2565 0.3587 0.4648 0.094 Uiso 1 1 calc R U . . .
H00N H 0.2315 0.2833 0.4474 0.094 Uiso 1 1 calc R U . . .
C00Z C 0.77512(18) 0.18557(16) 0.37122(15) 0.0674(8) Uani 1 1 d . . . . .
H00Q H 0.7593 0.2021 0.3249 0.101 Uiso 1 1 calc R U . . .
H00R H 0.7892 0.1382 0.3689 0.101 Uiso 1 1 calc R U . . .
H00S H 0.8308 0.2092 0.3900 0.101 Uiso 1 1 calc R U . . .
C010 C 0.77340(17) 0.41399(15) 0.41173(16) 0.0698(8) Uani 1 1 d . . . . .
H01A H 0.7629 0.3778 0.3788 0.105 Uiso 1 1 calc R U . . .
H01B H 0.7973 0.3960 0.4557 0.105 Uiso 1 1 calc R U . . .
H01C H 0.8201 0.4449 0.3936 0.105 Uiso 1 1 calc R U . . .
C011 C 0.2646(2) 0.13127(18) 0.3557(2) 0.1044(14) Uani 1 1 d . . . . .
H01D H 0.2084 0.1192 0.3275 0.157 Uiso 1 1 calc R U . . .
H01E H 0.2736 0.1793 0.3543 0.157 Uiso 1 1 calc R U . . .
H01F H 0.2557 0.1173 0.4034 0.157 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O001 C00F 1.385(2) . ?
O001 C00N 1.415(2) . ?
O002 C00K 1.384(2) . ?
O002 C00Y 1.418(3) . ?
O003 C00J 1.387(2) . ?
O003 C010 1.414(3) . ?
O004 C00A 1.380(3) . ?
O004 C00Z 1.408(3) . ?
F005 C00T 1.366(3) . ?
O006 C00R 1.385(3) . ?
O006 C011 1.398(4) . ?
C008 C00E 1.516(3) . ?
C008 C00H 1.390(3) . ?
C008 C00J 1.389(3) . ?
C009 C00A 1.389(3) . ?
C009 C00L 1.387(3) . ?
C009 C00S 1.515(3) . ?
C00A C00O 1.392(3) . ?
C00B C00N 1.497(3) . ?
C00B C00P 1.392(3) . ?
C00B C00T 1.378(3) . ?
C00C H00C 0.9500 . ?
C00C C00D 1.389(3) . ?
C00C C00J 1.392(3) . ?
C00D C00K 1.394(3) . ?
C00D C00S 1.517(3) . ?
C00E H00A 0.9900 . ?
C00E H00B 0.9900 . ?
C00E C00G 1.518(3) . ?
C00F C00G 1.392(3) . ?
C00F C00I 1.392(3) . ?
C00G C00I 1.394(3) 2_655 ?
C00H H00H 0.9500 . ?
C00H C00K 1.389(3) . ?
C00I C00G 1.394(3) 2_655 ?
C00L H00L 0.9500 . ?
C00L C00R 1.386(3) . ?
C00N H00D 0.9900 . ?
C00N H00E 0.9900 . ?
C00O H00O 0.9500 . ?
C00O C00U 1.388(3) . ?
C00P H00P 0.9500 . ?
C00P C00V 1.387(3) . ?
C00Q H00F 0.9900 . ?
C00Q H00G 0.9900 . ?
C00Q C00U 1.518(3) . ?
C00Q C00U 1.518(3) 2_655 ?
C00R C00U 1.392(3) . ?
C00S H00I 0.9900 . ?
C00S H00J 0.9900 . ?
C00T C00X 1.372(3) . ?
C00V H00V 0.9500 . ?
C00V C00W 1.377(4) . ?
C00W H00W 0.9500 . ?
C00W C00X 1.372(4) . ?
C00X H00X 0.9500 . ?
C00Y H00K 0.9800 . ?
C00Y H00M 0.9800 . ?
C00Y H00N 0.9800 . ?
C00Z H00Q 0.9800 . ?
C00Z H00R 0.9800 . ?
C00Z H00S 0.9800 . ?
C010 H01A 0.9800 . ?
C010 H01B 0.9800 . ?
C010 H01C 0.9800 . ?
C011 H01D 0.9800 . ?
C011 H01E 0.9800 . ?
C011 H01F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C00F O001 C00N 115.65(15) . . ?
C00K O002 C00Y 117.31(16) . . ?
C00J O003 C010 117.24(19) . . ?
C00A O004 C00Z 117.15(18) . . ?
C00R O006 C011 116.61(19) . . ?
C00H C008 C00E 119.99(18) . . ?
C00H C008 C00J 118.08(18) . . ?
C00J C008 C00E 121.88(18) . . ?
C00A C009 C00S 121.61(19) . . ?
C00L C009 C00A 118.08(19) . . ?
C00L C009 C00S 120.3(2) . . ?
O004 C00A C009 116.48(19) . . ?
O004 C00A C00O 123.2(2) . . ?
C009 C00A C00O 120.29(19) . . ?
C00P C00B C00N 124.6(2) . . ?
C00T C00B C00N 119.0(2) . . ?
C00T C00B C00P 116.4(2) . . ?
C00D C00C H00C 119.3 . . ?
C00D C00C C00J 121.33(19) . . ?
C00J C00C H00C 119.3 . . ?
C00C C00D C00K 117.99(19) . . ?
C00C C00D C00S 120.57(19) . . ?
C00K C00D C00S 121.41(19) . . ?
C008 C00E H00A 109.4 . . ?
C008 C00E H00B 109.4 . . ?
C008 C00E C00G 110.98(15) . . ?
H00A C00E H00B 108.0 . . ?
C00G C00E H00A 109.4 . . ?
C00G C00E H00B 109.4 . . ?
O001 C00F C00G 116.84(17) . . ?
O001 C00F C00I 122.12(18) . . ?
C00I C00F C00G 121.04(18) . . ?
C00F C00G C00E 121.95(18) . . ?
C00F C00G C00I 117.67(18) . 2_655 ?
C00I C00G C00E 120.29(18) 2_655 . ?
C008 C00H H00H 119.3 . . ?
C00K C00H C008 121.41(19) . . ?
C00K C00H H00H 119.3 . . ?
C00F C00I C00G 121.24(19) . 2_655 ?
O003 C00J C008 116.40(18) . . ?
O003 C00J C00C 122.98(19) . . ?
C008 C00J C00C 120.62(19) . . ?
O002 C00K C00D 116.56(18) . . ?
O002 C00K C00H 122.89(18) . . ?
C00H C00K C00D 120.55(19) . . ?
C009 C00L H00L 119.1 . . ?
C009 C00L C00R 121.7(2) . . ?
C00R C00L H00L 119.1 . . ?
O001 C00N C00B 109.57(17) . . ?
O001 C00N H00D 109.8 . . ?
O001 C00N H00E 109.8 . . ?
C00B C00N H00D 109.8 . . ?
C00B C00N H00E 109.8 . . ?
H00D C00N H00E 108.2 . . ?
C00A C00O H00O 119.3 . . ?
C00U C00O C00A 121.5(2) . . ?
C00U C00O H00O 119.3 . . ?
C00B C00P H00P 119.8 . . ?
C00V C00P C00B 120.5(2) . . ?
C00V C00P H00P 119.8 . . ?
H00F C00Q H00G 108.0 . . ?
C00U C00Q H00F 109.4 . . ?
C00U C00Q H00F 109.4 2_655 . ?
C00U C00Q H00G 109.4 . . ?
C00U C00Q H00G 109.4 2_655 . ?
C00U C00Q C00U 111.2(2) 2_655 . ?
O006 C00R C00L 123.0(2) . . ?
O006 C00R C00U 116.72(19) . . ?
C00L C00R C00U 120.28(19) . . ?
C009 C00S C00D 111.88(16) . . ?
C009 C00S H00I 109.2 . . ?
C009 C00S H00J 109.2 . . ?
C00D C00S H00I 109.2 . . ?
C00D C00S H00J 109.2 . . ?
H00I C00S H00J 107.9 . . ?
F005 C00T C00B 116.7(2) . . ?
F005 C00T C00X 118.9(2) . . ?
C00X C00T C00B 124.3(2) . . ?
C00O C00U C00Q 120.05(18) . . ?
C00O C00U C00R 118.11(19) . . ?
C00R C00U C00Q 121.79(16) . . ?
C00P C00V H00V 119.7 . . ?
C00W C00V C00P 120.7(2) . . ?
C00W C00V H00V 119.7 . . ?
C00V C00W H00W 120.0 . . ?
C00X C00W C00V 120.1(2) . . ?
C00X C00W H00W 120.0 . . ?
C00T C00X C00W 118.1(2) . . ?
C00T C00X H00X 121.0 . . ?
C00W C00X H00X 121.0 . . ?
O002 C00Y H00K 109.5 . . ?
O002 C00Y H00M 109.5 . . ?
O002 C00Y H00N 109.5 . . ?
H00K C00Y H00M 109.5 . . ?
H00K C00Y H00N 109.5 . . ?
H00M C00Y H00N 109.5 . . ?
O004 C00Z H00Q 109.5 . . ?
O004 C00Z H00R 109.5 . . ?
O004 C00Z H00S 109.5 . . ?
H00Q C00Z H00R 109.5 . . ?
H00Q C00Z H00S 109.5 . . ?
H00R C00Z H00S 109.5 . . ?
O003 C010 H01A 109.5 . . ?
O003 C010 H01B 109.5 . . ?
O003 C010 H01C 109.5 . . ?
H01A C010 H01B 109.5 . . ?
H01A C010 H01C 109.5 . . ?
H01B C010 H01C 109.5 . . ?
O006 C011 H01D 109.5 . . ?
O006 C011 H01E 109.5 . . ?
O006 C011 H01F 109.5 . . ?
H01D C011 H01E 109.5 . . ?
H01D C011 H01F 109.5 . . ?
H01E C011 H01F 109.5 . . ?

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O001 C00F C00G C00E 0.6(3) . . . . ?
O001 C00F C00G C00I 177.30(16) . . . 2_655 ?
O001 C00F C00I C00G -177.89(17) . . . 2_655 ?
O004 C00A C00O C00U 179.99(19) . . . . ?
F005 C00T C00X C00W 179.8(2) . . . . ?
O006 C00R C00U C00O 179.38(18) . . . . ?
O006 C00R C00U C00Q 1.8(3) . . . . ?
C008 C00E C00G C00F 92.2(2) . . . . ?
C008 C00E C00G C00I -84.4(2) . . . 2_655 ?
C008 C00H C00K O002 -179.10(18) . . . . ?
C008 C00H C00K C00D 1.2(3) . . . . ?
C009 C00A C00O C00U 0.8(3) . . . . ?
C009 C00L C00R O006 -178.70(19) . . . . ?
C009 C00L C00R C00U 1.3(3) . . . . ?
C00A C009 C00L C00R -0.9(3) . . . . ?
C00A C009 C00S C00D 87.6(2) . . . . ?
C00A C00O C00U C00Q 177.23(19) . . . . ?
C00A C00O C00U C00R -0.4(3) . . . . ?
C00B C00P C00V C00W 0.1(3) . . . . ?
C00B C00T C00X C00W -0.2(4) . . . . ?
C00C C00D C00K O002 179.83(18) . . . . ?
C00C C00D C00K C00H -0.4(3) . . . . ?
C00C C00D C00S C009 -94.5(2) . . . . ?
C00D C00C C00J O003 -178.73(18) . . . . ?
C00D C00C C00J C008 1.8(3) . . . . ?
C00E C008 C00H C00K 177.09(17) . . . . ?
C00E C008 C00J O003 2.0(3) . . . . ?
C00E C008 C00J C00C -178.52(18) . . . . ?
C00F O001 C00N C00B 164.01(17) . . . . ?
C00G C00F C00I C00G 2.1(3) . . . 2_655 ?
C00H C008 C00E C00G -89.5(2) . . . . ?
C00H C008 C00J O003 179.47(17) . . . . ?
C00H C008 C00J C00C -1.0(3) . . . . ?
C00I C00F C00G C00E -179.34(17) . . . . ?
C00I C00F C00G C00I -2.7(2) . . . 2_655 ?
C00J C008 C00E C00G 87.9(2) . . . . ?
C00J C008 C00H C00K -0.4(3) . . . . ?
C00J C00C C00D C00K -1.0(3) . . . . ?
C00J C00C C00D C00S 176.85(18) . . . . ?
C00K C00D C00S C009 83.3(2) . . . . ?
C00L C009 C00A O004 -179.39(17) . . . . ?
C00L C009 C00A C00O -0.1(3) . . . . ?
C00L C009 C00S C00D -91.1(2) . . . . ?
C00L C00R C00U C00O -0.6(3) . . . . ?
C00L C00R C00U C00Q -178.21(19) . . . . ?
C00N O001 C00F C00G -152.85(17) . . . . ?
C00N O001 C00F C00I 27.1(3) . . . . ?
C00N C00B C00P C00V 179.3(2) . . . . ?
C00N C00B C00T F005 0.7(3) . . . . ?
C00N C00B C00T C00X -179.2(2) . . . . ?
C00P C00B C00N O001 15.2(3) . . . . ?
C00P C00B C00T F005 -179.76(19) . . . . ?
C00P C00B C00T C00X 0.3(3) . . . . ?
C00P C00V C00W C00X 0.0(4) . . . . ?
C00S C009 C00A O004 1.9(3) . . . . ?
C00S C009 C00A C00O -178.85(18) . . . . ?
C00S C009 C00L C00R 177.84(18) . . . . ?
C00S C00D C00K O002 2.0(3) . . . . ?
C00S C00D C00K C00H -178.31(18) . . . . ?
C00T C00B C00N O001 -165.34(19) . . . . ?
C00T C00B C00P C00V -0.2(3) . . . . ?
C00U C00Q C00U C00O -84.75(18) 2_655 . . . ?
C00U C00Q C00U C00R 92.80(18) 2_655 . . . ?
C00V C00W C00X C00T 0.1(4) . . . . ?
C00Y O002 C00K C00D -158.8(2) . . . . ?
C00Y O002 C00K C00H 21.4(3) . . . . ?
C00Z O004 C00A C009 -172.0(2) . . . . ?
C00Z O004 C00A C00O 8.7(3) . . . . ?
C010 O003 C00J C008 -162.8(2) . . . . ?
C010 O003 C00J C00C 17.8(3) . . . . ?
C011 O006 C00R C00L 16.6(4) . . . . ?
C011 O006 C00R C00U -163.4(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.544 0.241 0.750 277.8 86.9 '2 dichloromethane'
2 -0.295 0.259 0.250 277.8 87.0 '2 dichloromethane'
3 -0.895 0.741 0.750 277.8 86.9 '2 dichloromethane'
4 -0.464 0.759 0.250 277.8 87.0 '2 dichloromethane'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Vapour deposition'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_210727flz-p5m2
_database_code_depnum_ccdc_archive 'CCDC 2323543'
loop_
_audit_author_name
_audit_author_address
'Lizhi Fang'
;Sichuan University
China
;
_audit_update_record             
;
2024-09-04 deposited with the CCDC.	2024-10-21 downloaded from the CCDC.
;
_audit_creation_date             2024-09-04
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2024.01.12 svn.r2f8d729c for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C69 H62 Br4 O10, C2 H O2'
_chemical_formula_sum            'C71 H63 Br4 O12'
_chemical_formula_weight         1427.85
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C69 H62 Br4 O10'
_chemical_oxdiff_usercomment     -170C
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.77605(6)
_cell_length_b                   14.68348(8)
_cell_length_c                   33.83250(18)
_cell_angle_alpha                90
_cell_angle_beta                 98.6321(4)
_cell_angle_gamma                90
_cell_volume                     6274.98(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    75363
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      75.6270
_cell_measurement_theta_min      2.6050
_cell_measurement_wavelength     0.7
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.651
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.207
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.35a (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2900
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -9 -5 0.0722
7 2 -14 0.1755
0 9 6 0.0648
-7 1 15 0.1538
0 -9 -7 0.0776
3 -8 5 0.1035
-4 6 -10 0.1364
-2 -7 -12 0.0902
4 3 16 0.1593

_exptl_crystal_size_max          0.362
_exptl_crystal_size_mid          0.348
_exptl_crystal_size_min          0.147
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.3809 -9.2686 -4.8360 0.0474 -0.0570 0.9972
6.8138 2.4967 -13.6904 -0.6368 0.7641 -0.1032
-0.1328 9.1774 5.9277 0.0005 -0.0005 -1.0000
-6.6246 1.0771 15.4604 0.6145 -0.7374 -0.2803
-0.1884 -9.0142 -6.9827 0.0526 0.0446 0.9976
3.0947 -8.3412 5.4595 -0.4951 -0.4120 0.7649
-4.0548 6.4760 -10.2633 0.6592 0.5490 -0.5139
-1.9261 -7.3446 -12.1322 0.3374 0.2812 0.8984
3.8662 3.1412 16.2923 -0.6505 -0.5425 -0.5316

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0212
_diffrn_reflns_av_unetI/netI     0.0112
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            95130
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.812
_diffrn_reflns_theta_min         2.642
_diffrn_ambient_temperature      103
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -46.00  94.00   0.50    0.50    --   43.40 -21.00  -6.00  280
  2  ω    174.00 199.00   0.50    0.50    --  109.30  21.00 160.00   50
  3  ω    101.00 147.00   0.50    0.50    --  109.30  21.00 160.00   92
  4  ω     58.00  92.00   0.50    0.50    --  109.30  21.00 160.00   68
  5  ω    -20.00   9.00   0.50    0.50    --  -35.00 -82.00 -60.00   58
  6  ω    -58.00 -13.00   0.50    0.50    --  -35.00  82.00 -90.00   90
  7  ω      2.00  45.00   0.50    0.50    --   43.40  77.00   0.00   86
  8  ω      3.00  33.00   0.50    0.50    --   43.40  77.00-150.00   60
  9  ω      2.00  49.00   0.50    0.50    --   43.40  77.00  90.00   94
 10  ω     29.00  55.00   0.50    0.50    --   43.40  57.00 -90.00   52
 11  ω     22.00  48.00   0.50    0.50    --   43.40  77.00 -90.00   52
 12  ω     80.00 123.00   0.50    0.50    --   43.40  21.00 160.00   86
 13  ω     94.00 120.00   0.50    0.50    --   43.40  82.00  90.00   52
 14  ω    -29.00  87.00   0.50    0.50    --   43.40 -38.00-150.00  232
 15  ω     42.00 103.00   0.50    0.50    --   43.40  57.00-150.00  122
 16  ω     91.00 117.00   0.50    0.50    --   43.40  57.00 -90.00   52
 17  ω     72.00 199.00   0.50    0.50    --  109.30  71.00-156.81  254
 18  ω     20.00 151.00   0.50    0.50    --  109.30 -77.00 120.00  262
 19  ω    124.00 153.00   0.50    0.50    --  109.30  65.00-109.83   58
 20  ω     74.00 100.00   0.50    0.50    --  109.30  65.00-109.83   52
 21  ω     49.00 147.00   0.50    0.50    --  109.30 -77.00-120.00  196
 22  ω    171.00 196.00   0.50    0.50    --  109.30  73.00 -53.96   50
 23  ω     81.00 122.00   0.50    0.50    --  109.30 -61.00-180.00   82
 24  ω     76.00 111.00   0.50    0.50    --  109.30  54.00-155.23   70
 25  ω     74.00 100.00   0.50    0.50    --  109.30  67.00 -57.68   52
 26  ω    109.00 199.00   0.50    0.50    --  109.30  77.00-180.00  180
 27  ω     82.00 108.00   0.50    0.50    --  109.30  77.00 -60.00   52
 28  ω     72.00  98.00   0.50    0.50    --  109.30  70.00-125.47   52
 29  ω    174.00 199.00   0.50    0.50    --  109.30  70.00-125.47   50
 30  ω     72.00  98.00   0.50    0.50    --  109.30  71.00-149.44   52
 31  ω     75.00 101.00   0.50    0.50    --  109.30  62.00 -54.29   52
 32  ω     81.00 110.00   0.50    0.50    --  109.30  61.00 -90.00   58
 33  ω     70.00 105.00   0.50    0.50    --  109.30  45.00 -30.00   70
 34  ω     70.00  96.00   0.50    0.50    --  109.30  45.00-120.00   52
 35  ω     76.00 101.00   0.50    0.50    --  109.30  77.00-180.00   50
 36  ω    110.00 136.00   0.50    0.50    --  109.30  73.00 -53.96   52
 37  ω    161.00 190.00   0.50    0.50    --  109.30  61.00 -30.00   58
 38  ω     76.00 102.00   0.50    0.50    --  109.30  77.00-120.00   52
 39  ω     67.00 126.00   0.50    0.50    --  109.30  40.00 -64.50  118
 40  ω    111.00 156.00   0.50    0.50    --  109.30  61.00 -30.00   90
 41  ω     75.00 100.00   0.50    0.50    --  109.30  62.00 -75.44   50
 42  ω     71.00 119.00   0.50    0.50    --  109.30  39.00 -27.77   96
 43  ω    121.00 193.00   0.50    0.50    --  109.30  72.00 -86.09  144
 44  ω     70.00  95.00   0.50    0.50    --  109.30  45.00-150.00   50
 45  ω     76.00 101.00   0.50    0.50    --  109.30  56.00-125.55   50
 46  ω     75.00 100.00   0.50    0.50    --  109.30  64.00-133.70   50
 47  ω     75.00 101.00   0.50    0.50    --  109.30  64.00 -54.12   52
 48  ω     83.00 109.00   0.50    0.50    --  109.30  61.00 -30.00   52
 49  ω     71.00  97.00   0.50    0.50    --  109.30  45.00 -60.00   52
 50  ω     71.00  97.00   0.50    0.50    --  109.30  72.00 -86.09   52
 51  ω     71.00  96.00   0.50    0.50    --  109.30  73.00 -53.96   50
 52  ω     77.00 103.00   0.50    0.50    --  109.30  61.00-120.00   52
 53  ω     76.00 102.00   0.50    0.50    --  109.30  60.00 -41.04   52
 54  ω     76.00 102.00   0.50    0.50    --  109.30  62.00 -45.92   52
 55  ω     75.00 101.00   0.50    0.50    --  109.30  62.00 -99.29   52
 56  ω     70.00 199.00   0.50    0.50    --  109.30  45.00   0.00  258
 57  ω     70.00  95.00   0.50    0.50    --  109.30  74.00-140.24   50
 58  ω     85.00 110.00   0.50    0.50    --  109.30 -21.00  -6.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1208451000
_diffrn_orient_matrix_UB_12      0.0063580000
_diffrn_orient_matrix_UB_13      -0.0124749000
_diffrn_orient_matrix_UB_21      0.0165129000
_diffrn_orient_matrix_UB_22      0.0276725000
_diffrn_orient_matrix_UB_23      -0.0425498000
_diffrn_orient_matrix_UB_31      -0.0031019000
_diffrn_orient_matrix_UB_32      -0.1009844000
_diffrn_orient_matrix_UB_33      -0.0124229000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12823
_reflns_number_total             12898
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5-alpha (Bourhis et al., 2015)'
_refine_diff_density_max         1.416
_refine_diff_density_min         -1.264
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     790
_refine_ls_number_reflns         12898
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0410
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0465P)²+14.4874P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1061
_refine_ls_wR_factor_ref         0.1062
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C17 \\sim C7: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01 within 2A
3. Rigid body (RIGU) restrains
 C7, C17
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
4.a Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C38(H38A,H38B), C50(H50A,H50B), C62(H62A,H62B), C37(H37A,
 H37B), C39(H39A,H39B), C11(H11A,H11B), C23(H23A,H23B), C49(H49A,H49B)
4.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C12(H12), C20(H20), C30(H30), C40(H40), C42(H42), C54(H54), C66(H66),
 C68(H68), C70(H70), C19(H19), C5(H5), C45(H45), C25(H25), C53(H53), C27(H27),
 C7(H7), C57(H57), C29(H29), C59(H59), C61(H61), C31(H31), C63(H63), C65(H65),
 C67(H67), C17(H17), C35(H35)
4.c Idealised Me refined as rotating group:
 C47(H47A,H47B,H47C), C3(H3A,H3B,H3C), C55(H55A,H55B,H55C), C15(H15A,H15B,
 H15C), C2(H2A,H2B,H2C), C33(H33A,H33B,H33C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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
Br1 Br 0.81951(2) 0.43177(2) 0.63428(2) 0.03017(8) Uani 1 1 d . . . . .
Br4 Br -0.04240(2) -0.02198(2) 0.56889(2) 0.03060(8) Uani 1 1 d . . . . .
Br2 Br -0.02045(3) 0.31490(2) 0.37027(2) 0.03390(8) Uani 1 1 d . . . . .
Br3 Br 0.81067(3) 0.21948(3) 0.76836(2) 0.04780(11) Uani 1 1 d . . . . .
O1 O 0.42263(13) 0.25246(12) 0.75883(5) 0.0197(3) Uani 1 1 d . . . . .
O4 O 0.27387(14) 0.25396(12) 0.45878(5) 0.0203(4) Uani 1 1 d . . . . .
O6 O 0.61979(13) 0.05918(12) 0.66660(5) 0.0193(3) Uani 1 1 d . . . . .
O8 O 0.49900(14) 0.50008(12) 0.56277(5) 0.0198(3) Uani 1 1 d . . . . .
O10 O 0.33634(13) -0.03040(12) 0.54969(5) 0.0201(4) Uani 1 1 d . . . . .
O12 O 0.20269(13) -0.02247(12) 0.67888(5) 0.0198(4) Uani 1 1 d . . . . .
O3 O 0.33076(14) 0.54482(13) 0.68768(5) 0.0217(4) Uani 1 1 d . . . . .
O7 O 0.09108(14) 0.45579(13) 0.54288(5) 0.0232(4) Uani 1 1 d . . . . .
O2 O 0.67430(14) 0.19872(12) 0.53733(5) 0.0222(4) Uani 1 1 d . . . . .
O9 O 0.01897(14) 0.29268(13) 0.67395(6) 0.0251(4) Uani 1 1 d . . . . .
C1 C 0.51597(18) 0.04045(15) 0.67100(7) 0.0148(4) Uani 1 1 d . . . . .
C4 C 0.46694(19) 0.07385(15) 0.70201(7) 0.0155(4) Uani 1 1 d . . . . .
H4 H 0.505626 0.111943 0.721710 0.019 Uiso 1 1 calc R U . . .
C6 C 0.36170(18) 0.05235(15) 0.70472(7) 0.0140(4) Uani 1 1 d . . . . .
C8 C 0.46064(18) -0.01559(15) 0.64149(7) 0.0139(4) Uani 1 1 d . . . . .
C10 C 0.26345(19) 0.18621(15) 0.72716(7) 0.0146(4) Uani 1 1 d . . . . .
C12 C 0.35602(18) -0.03680(16) 0.64408(7) 0.0151(4) Uani 1 1 d . . . . .
H12 H 0.317437 -0.074935 0.624366 0.018 Uiso 1 1 calc R U . . .
C14 C 0.30656(18) -0.00316(16) 0.67508(7) 0.0148(4) Uani 1 1 d . . . . .
C16 C 0.17911(18) 0.35863(16) 0.70454(7) 0.0150(4) Uani 1 1 d . . . . .
C18 C 0.17716(19) 0.47708(15) 0.65196(7) 0.0158(4) Uani 1 1 d . . . . .
C20 C 0.28068(18) 0.34975(16) 0.72632(7) 0.0153(4) Uani 1 1 d . . . . .
H20 H 0.321663 0.402771 0.733625 0.018 Uiso 1 1 calc R U . . .
C22 C 0.51280(18) -0.05117(16) 0.60712(7) 0.0156(4) Uani 1 1 d . . . . .
H22A H 0.587401 -0.066918 0.617155 0.019 Uiso 1 1 calc R U . . .
H22B H 0.476230 -0.107430 0.596472 0.019 Uiso 1 1 calc R U . . .
C24 C 0.64573(19) 0.55240(17) 0.60835(7) 0.0172(5) Uani 1 1 d . . . . .
C26 C 0.24692(19) 0.51768(15) 0.57869(7) 0.0163(4) Uani 1 1 d . . . . .
C28 C 0.50964(18) 0.01773(16) 0.57379(7) 0.0154(4) Uani 1 1 d . . . . .
C30 C 0.59555(18) 0.07481(16) 0.57115(7) 0.0166(4) Uani 1 1 d . . . . .
H30 H 0.657750 0.069274 0.590273 0.020 Uiso 1 1 calc R U . . .
C32 C 0.11933(18) 0.28009(17) 0.69484(7) 0.0172(5) Uani 1 1 d . . . . .
C34 C 0.3291(2) 0.31897(16) 0.48322(7) 0.0172(5) Uani 1 1 d . . . . .
C36 C 0.43759(19) 0.30347(16) 0.49448(7) 0.0169(5) Uani 1 1 d . . . . .
C38 C 0.30834(19) 0.09251(16) 0.73784(7) 0.0157(4) Uani 1 1 d . . . . .
H38A H 0.250508 0.051556 0.743170 0.019 Uiso 1 1 calc R U . . .
H38B H 0.360396 0.096591 0.762589 0.019 Uiso 1 1 calc R U . . .
C40 C 0.30792(19) 0.54072(16) 0.61495(7) 0.0166(4) Uani 1 1 d . . . . .
H40 H 0.374222 0.570029 0.614989 0.020 Uiso 1 1 calc R U . . .
C42 C 0.41583(19) 0.09047(16) 0.51473(7) 0.0170(4) Uani 1 1 d . . . . .
H42 H 0.354256 0.095103 0.495242 0.020 Uiso 1 1 calc R U . . .
C44 C 0.32246(18) 0.26481(16) 0.73740(7) 0.0153(4) Uani 1 1 d . . . . .
C46 C 0.33889(19) 0.45602(16) 0.52361(7) 0.0165(4) Uani 1 1 d . . . . .
C48 C 0.41878(18) 0.02695(16) 0.54528(7) 0.0161(4) Uani 1 1 d . . . . .
C50 C 0.4919(2) 0.22070(16) 0.48024(7) 0.0180(5) Uani 1 1 d . . . . .
H50A H 0.563191 0.237694 0.474579 0.022 Uiso 1 1 calc R U . . .
H50B H 0.450409 0.197271 0.455250 0.022 Uiso 1 1 calc R U . . .
C52 C 0.44658(19) 0.43869(16) 0.53580(7) 0.0168(5) Uani 1 1 d . . . . .
C54 C 0.5930(2) 0.63503(17) 0.60989(7) 0.0200(5) Uani 1 1 d . . . . .
H54 H 0.530907 0.646528 0.591317 0.024 Uiso 1 1 calc R U . . .
C56 C 0.50156(19) 0.14745(16) 0.51220(7) 0.0164(4) Uani 1 1 d . . . . .
C58 C 0.14954(19) 0.47508(16) 0.57946(7) 0.0173(5) Uani 1 1 d . . . . .
C60 C 0.59184(19) 0.13972(16) 0.54101(7) 0.0170(4) Uani 1 1 d . . . . .
C62 C 0.28600(19) 0.53796(16) 0.53942(7) 0.0173(5) Uani 1 1 d . . . . .
H62A H 0.225420 0.557169 0.519399 0.021 Uiso 1 1 calc R U . . .
H62B H 0.337069 0.589053 0.543324 0.021 Uiso 1 1 calc R U . . .
C64 C 0.27323(19) 0.52146(16) 0.65119(7) 0.0169(5) Uani 1 1 d . . . . .
C66 C 0.7748(2) 0.60442(19) 0.66433(7) 0.0238(5) Uani 1 1 d . . . . .
H66 H 0.837082 0.593334 0.682824 0.029 Uiso 1 1 calc R U . . .
C68 C 0.49516(19) 0.36432(16) 0.52101(7) 0.0178(5) Uani 1 1 d . . . . .
H68 H 0.568789 0.354622 0.529071 0.021 Uiso 1 1 calc R U . . .
C70 C 0.28118(19) 0.39484(16) 0.49733(7) 0.0174(5) Uani 1 1 d . . . . .
H70 H 0.207817 0.405180 0.488927 0.021 Uiso 1 1 calc R U . . .
C71 C 0.7378(2) 0.53973(17) 0.63574(7) 0.0199(5) Uani 1 1 d . . . . .
C9 C 0.0245(2) -0.05717(18) 0.65224(8) 0.0206(5) Uani 1 1 d . . . . .
C37 C 0.13877(19) 0.45233(16) 0.69087(7) 0.0174(5) Uani 1 1 d . . . . .
H37A H 0.060405 0.452733 0.687000 0.021 Uiso 1 1 calc R U . . .
H37B H 0.164527 0.497967 0.711601 0.021 Uiso 1 1 calc R U . . .
C19 C 0.16148(19) 0.19496(16) 0.70597(7) 0.0169(4) Uani 1 1 d . . . . .
H19 H 0.120206 0.141918 0.699042 0.020 Uiso 1 1 calc R U . . .
C39 C 0.60644(18) 0.48047(17) 0.57806(7) 0.0173(5) Uani 1 1 d . . . . .
H39A H 0.649655 0.480575 0.556103 0.021 Uiso 1 1 calc R U . . .
H39B H 0.611989 0.419581 0.590778 0.021 Uiso 1 1 calc R U . . .
C5 C 0.11605(19) 0.45421(16) 0.61563(7) 0.0172(5) Uani 1 1 d . . . . .
H5 H 0.050384 0.423840 0.615608 0.021 Uiso 1 1 calc R U . . .
C41 C -0.0619(2) -0.04967(17) 0.62219(8) 0.0215(5) Uani 1 1 d . . . . .
C21 C 0.6599(2) 0.20956(18) 0.69651(8) 0.0220(5) Uani 1 1 d . . . . .
C43 C 0.0799(2) 0.26573(17) 0.44863(8) 0.0216(5) Uani 1 1 d . . . . .
C11 C 0.1818(2) 0.28229(18) 0.43236(7) 0.0217(5) Uani 1 1 d . . . . .
H11A H 0.179124 0.249322 0.406704 0.026 Uiso 1 1 calc R U . . .
H11B H 0.187843 0.348121 0.426795 0.026 Uiso 1 1 calc R U . . .
C45 C 0.7200(2) 0.68499(19) 0.66558(8) 0.0257(6) Uani 1 1 d . . . . .
H45 H 0.744099 0.729544 0.685207 0.031 Uiso 1 1 calc R U . . .
C23 C 0.6831(2) 0.10880(18) 0.69768(8) 0.0228(5) Uani 1 1 d . . . . .
H23A H 0.758689 0.099434 0.695439 0.027 Uiso 1 1 calc R U . . .
H23B H 0.670809 0.084197 0.723839 0.027 Uiso 1 1 calc R U . . .
C47 C 0.2386(2) -0.01401(19) 0.52434(9) 0.0267(6) Uani 1 1 d . . . . .
H47A H 0.246617 -0.027601 0.496599 0.040 Uiso 1 1 calc R U . . .
H47B H 0.218411 0.049993 0.526504 0.040 Uiso 1 1 calc R U . . .
H47C H 0.183450 -0.053141 0.532496 0.040 Uiso 1 1 calc R U . . .
C3 C 0.4706(2) 0.33090(18) 0.77858(8) 0.0254(5) Uani 1 1 d . . . . .
H3A H 0.486238 0.375306 0.758652 0.038 Uiso 1 1 calc R U . . .
H3B H 0.536442 0.313299 0.795584 0.038 Uiso 1 1 calc R U . . .
H3C H 0.422077 0.358106 0.795114 0.038 Uiso 1 1 calc R U . . .
C49 C 0.1358(2) -0.0488(2) 0.64330(8) 0.0265(6) Uani 1 1 d . . . . .
H49A H 0.159580 -0.107901 0.633686 0.032 Uiso 1 1 calc R U . . .
H49B H 0.138791 -0.002703 0.622168 0.032 Uiso 1 1 calc R U . . .
C25 C 0.6295(2) 0.70108(18) 0.63813(8) 0.0243(5) Uani 1 1 d . . . . .
H25 H 0.592603 0.757139 0.638651 0.029 Uiso 1 1 calc R U . . .
C51 C -0.0179(2) 0.27859(18) 0.42447(9) 0.0266(6) Uani 1 1 d . . . . .
C13 C 0.7103(2) 0.2670(2) 0.72634(9) 0.0292(6) Uani 1 1 d . . . . .
O5 O 0.1424(4) 0.1784(3) 0.59646(10) 0.0855(14) Uani 1 1 d . . . . .
C53 C -0.1822(2) -0.0827(2) 0.66800(10) 0.0317(6) Uani 1 1 d . . . . .
H53 H -0.252332 -0.091528 0.673401 0.038 Uiso 1 1 calc R U . . .
C27 C -0.1649(2) -0.06271(18) 0.62957(9) 0.0278(6) Uani 1 1 d . . . . .
H27 H -0.222788 -0.057916 0.608471 0.033 Uiso 1 1 calc R U . . .
C55 C 0.7575(2) 0.2038(2) 0.57023(9) 0.0272(6) Uani 1 1 d . . . . .
H55A H 0.806358 0.252778 0.565605 0.041 Uiso 1 1 calc R U . . .
H55B H 0.795677 0.145773 0.573051 0.041 Uiso 1 1 calc R U . . .
H55C H 0.727724 0.216495 0.594728 0.041 Uiso 1 1 calc R U . . .
C7 C -0.0180(2) 0.2140(3) 0.50197(10) 0.0379(7) Uani 1 1 d . U . . .
H7 H -0.017916 0.187523 0.527593 0.046 Uiso 1 1 calc R U . . .
C57 C 0.0047(2) -0.0771(2) 0.69061(8) 0.0277(6) Uani 1 1 d . . . . .
H57 H 0.062585 -0.081911 0.711698 0.033 Uiso 1 1 calc R U . . .
C29 C -0.1128(2) 0.2637(2) 0.43800(11) 0.0345(7) Uani 1 1 d . . . . .
H29 H -0.177771 0.274094 0.420908 0.041 Uiso 1 1 calc R U . . .
C59 C 0.5881(2) 0.24847(19) 0.66644(8) 0.0254(5) Uani 1 1 d . . . . .
H59 H 0.554350 0.211469 0.645251 0.030 Uiso 1 1 calc R U . . .
C15 C -0.0163(2) 0.4299(2) 0.54295(8) 0.0301(6) Uani 1 1 d . . . . .
H15A H -0.051159 0.421340 0.515366 0.045 Uiso 1 1 calc R U . . .
H15B H -0.052898 0.477671 0.555757 0.045 Uiso 1 1 calc R U . . .
H15C H -0.018623 0.372746 0.557770 0.045 Uiso 1 1 calc R U . . .
C61 C 0.0776(2) 0.2355(2) 0.48758(9) 0.0291(6) Uani 1 1 d . . . . .
H61 H 0.142637 0.229048 0.505107 0.035 Uiso 1 1 calc R U . . .
C31 C -0.0970(2) -0.0901(2) 0.69886(9) 0.0300(6) Uani 1 1 d . . . . .
H31 H -0.108777 -0.103908 0.725273 0.036 Uiso 1 1 calc R U . . .
C63 C 0.6887(3) 0.3592(2) 0.72677(9) 0.0368(7) Uani 1 1 d . . . . .
H63 H 0.724340 0.397242 0.747183 0.044 Uiso 1 1 calc R U . . .
C2 C 0.4103(3) 0.6124(2) 0.68650(9) 0.0372(7) Uani 1 1 d . . . . .
H2A H 0.380215 0.664104 0.670316 0.056 Uiso 1 1 calc R U . . .
H2B H 0.469049 0.586412 0.674636 0.056 Uiso 1 1 calc R U . . .
H2C H 0.436350 0.633189 0.713725 0.056 Uiso 1 1 calc R U . . .
C65 C 0.6131(3) 0.3956(2) 0.69653(10) 0.0401(8) Uani 1 1 d . . . . .
H65 H 0.595728 0.458491 0.696796 0.048 Uiso 1 1 calc R U . . .
C33 C -0.0455(2) 0.2134(2) 0.66624(11) 0.0372(7) Uani 1 1 d . . . . .
H33A H -0.014819 0.173045 0.647955 0.056 Uiso 1 1 calc R U . . .
H33B H -0.117019 0.231341 0.654055 0.056 Uiso 1 1 calc R U . . .
H33C H -0.049065 0.181330 0.691413 0.056 Uiso 1 1 calc R U . . .
C67 C 0.5649(3) 0.3411(2) 0.66689(10) 0.0336(6) Uani 1 1 d . . . . .
H67 H 0.514735 0.366339 0.646229 0.040 Uiso 1 1 calc R U . . .
C17 C -0.1126(3) 0.2335(2) 0.47671(11) 0.0386(7) Uani 1 1 d . U . . .
H17 H -0.178113 0.225832 0.486409 0.046 Uiso 1 1 calc R U . . .
C69 C 0.2049(5) 0.2162(4) 0.60098(13) 0.0673(13) Uani 1 1 d . . . . .
O11 O 0.3575(4) 0.2549(4) 0.58749(14) 0.1138(16) Uani 1 1 d . . . . .
C35 C 0.3040(4) 0.2523(5) 0.61626(16) 0.0831(17) Uani 1 1 d . . . . .
H35 H 0.326917 0.271171 0.643011 0.100 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 C71 1.903(3) . ?
Br4 C41 1.901(3) . ?
Br2 C51 1.905(3) . ?
Br3 C13 1.899(3) . ?
O1 C44 1.385(3) . ?
O1 C3 1.423(3) . ?
O4 C34 1.385(3) . ?
O4 C11 1.428(3) . ?
O6 C1 1.384(3) . ?
O6 C23 1.426(3) . ?
O8 C52 1.382(3) . ?
O8 C39 1.422(3) . ?
O10 C48 1.374(3) . ?
O10 C47 1.426(3) . ?
O12 C14 1.382(3) . ?
O12 C49 1.422(3) . ?
O3 C64 1.382(3) . ?
O3 C2 1.425(3) . ?
O7 C58 1.376(3) . ?
O7 C15 1.424(3) . ?
O2 C60 1.384(3) . ?
O2 C55 1.421(3) . ?
O9 C32 1.380(3) . ?
O9 C33 1.428(3) . ?
C1 C4 1.390(3) . ?
C1 C8 1.401(3) . ?
C4 H4 0.9500 . ?
C4 C6 1.397(3) . ?
C6 C14 1.398(3) . ?
C6 C38 1.516(3) . ?
C8 C12 1.388(3) . ?
C8 C22 1.517(3) . ?
C10 C38 1.513(3) . ?
C10 C44 1.394(3) . ?
C10 C19 1.395(3) . ?
C12 H12 0.9500 . ?
C12 C14 1.394(3) . ?
C16 C20 1.399(3) . ?
C16 C32 1.395(3) . ?
C16 C37 1.517(3) . ?
C18 C64 1.393(3) . ?
C18 C37 1.516(3) . ?
C18 C5 1.395(3) . ?
C20 H20 0.9500 . ?
C20 C44 1.386(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C28 1.511(3) . ?
C24 C54 1.393(4) . ?
C24 C71 1.396(3) . ?
C24 C39 1.504(3) . ?
C26 C40 1.393(3) . ?
C26 C58 1.396(3) . ?
C26 C62 1.517(3) . ?
C28 C30 1.394(3) . ?
C28 C48 1.400(3) . ?
C30 H30 0.9500 . ?
C30 C60 1.391(3) . ?
C32 C19 1.391(3) . ?
C34 C36 1.399(3) . ?
C34 C70 1.390(3) . ?
C36 C50 1.514(3) . ?
C36 C68 1.395(3) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C40 H40 0.9500 . ?
C40 C64 1.394(3) . ?
C42 H42 0.9500 . ?
C42 C48 1.388(3) . ?
C42 C56 1.391(3) . ?
C46 C52 1.399(3) . ?
C46 C62 1.516(3) . ?
C46 C70 1.394(3) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C56 1.517(3) . ?
C52 C68 1.386(3) . ?
C54 H54 0.9500 . ?
C54 C25 1.392(4) . ?
C56 C60 1.399(3) . ?
C58 C5 1.390(3) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C66 H66 0.9500 . ?
C66 C71 1.387(4) . ?
C66 C45 1.378(4) . ?
C68 H68 0.9500 . ?
C70 H70 0.9500 . ?
C9 C41 1.388(4) . ?
C9 C49 1.503(3) . ?
C9 C57 1.390(4) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C19 H19 0.9500 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C5 H5 0.9500 . ?
C41 C27 1.389(4) . ?
C21 C23 1.508(4) . ?
C21 C13 1.396(4) . ?
C21 C59 1.386(4) . ?
C43 C11 1.508(4) . ?
C43 C51 1.399(4) . ?
C43 C61 1.395(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C45 H45 0.9500 . ?
C45 C25 1.390(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C25 H25 0.9500 . ?
C51 C29 1.377(4) . ?
C13 C63 1.382(4) . ?
O5 C69 0.966(6) . ?
C53 H53 0.9500 . ?
C53 C27 1.383(4) . ?
C53 C31 1.394(4) . ?
C27 H27 0.9500 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C7 H7 0.9500 . ?
C7 C61 1.417(4) . ?
C7 C17 1.402(5) . ?
C57 H57 0.9500 . ?
C57 C31 1.383(4) . ?
C29 H29 0.9500 . ?
C29 C17 1.382(5) . ?
C59 H59 0.9500 . ?
C59 C67 1.392(4) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C61 H61 0.9500 . ?
C31 H31 0.9500 . ?
C63 H63 0.9500 . ?
C63 C65 1.403(5) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C65 H65 0.9500 . ?
C65 C67 1.357(5) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C67 H67 0.9500 . ?
C17 H17 0.9500 . ?
C69 C35 1.398(8) . ?
O11 C35 1.271(7) . ?
C35 H35 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C44 O1 C3 116.02(19) . . ?
C34 O4 C11 118.11(19) . . ?
C1 O6 C23 117.94(19) . . ?
C52 O8 C39 116.98(19) . . ?
C48 O10 C47 116.60(19) . . ?
C14 O12 C49 116.16(18) . . ?
C64 O3 C2 115.70(19) . . ?
C58 O7 C15 116.5(2) . . ?
C60 O2 C55 116.9(2) . . ?
C32 O9 C33 116.8(2) . . ?
O6 C1 C4 124.0(2) . . ?
O6 C1 C8 115.4(2) . . ?
C4 C1 C8 120.6(2) . . ?
C1 C4 H4 119.4 . . ?
C1 C4 C6 121.1(2) . . ?
C6 C4 H4 119.4 . . ?
C4 C6 C14 118.1(2) . . ?
C4 C6 C38 120.3(2) . . ?
C14 C6 C38 121.5(2) . . ?
C1 C8 C22 121.1(2) . . ?
C12 C8 C1 118.3(2) . . ?
C12 C8 C22 120.6(2) . . ?
C44 C10 C38 121.5(2) . . ?
C44 C10 C19 118.7(2) . . ?
C19 C10 C38 119.8(2) . . ?
C8 C12 H12 119.4 . . ?
C8 C12 C14 121.2(2) . . ?
C14 C12 H12 119.4 . . ?
O12 C14 C6 116.1(2) . . ?
O12 C14 C12 123.2(2) . . ?
C12 C14 C6 120.7(2) . . ?
C20 C16 C37 119.4(2) . . ?
C32 C16 C20 118.6(2) . . ?
C32 C16 C37 121.9(2) . . ?
C64 C18 C37 121.9(2) . . ?
C64 C18 C5 118.3(2) . . ?
C5 C18 C37 119.7(2) . . ?
C16 C20 H20 119.5 . . ?
C44 C20 C16 121.0(2) . . ?
C44 C20 H20 119.5 . . ?
C8 C22 H22A 109.2 . . ?
C8 C22 H22B 109.2 . . ?
H22A C22 H22B 107.9 . . ?
C28 C22 C8 112.08(19) . . ?
C28 C22 H22A 109.2 . . ?
C28 C22 H22B 109.2 . . ?
C54 C24 C71 117.1(2) . . ?
C54 C24 C39 121.5(2) . . ?
C71 C24 C39 121.3(2) . . ?
C40 C26 C58 118.3(2) . . ?
C40 C26 C62 120.6(2) . . ?
C58 C26 C62 121.0(2) . . ?
C30 C28 C22 121.1(2) . . ?
C30 C28 C48 118.5(2) . . ?
C48 C28 C22 120.4(2) . . ?
C28 C30 H30 119.4 . . ?
C60 C30 C28 121.2(2) . . ?
C60 C30 H30 119.4 . . ?
O9 C32 C16 116.3(2) . . ?
O9 C32 C19 123.4(2) . . ?
C19 C32 C16 120.2(2) . . ?
O4 C34 C36 116.5(2) . . ?
O4 C34 C70 123.1(2) . . ?
C70 C34 C36 120.4(2) . . ?
C34 C36 C50 121.8(2) . . ?
C68 C36 C34 118.4(2) . . ?
C68 C36 C50 119.8(2) . . ?
C6 C38 H38A 109.2 . . ?
C6 C38 H38B 109.2 . . ?
C10 C38 C6 111.94(18) . . ?
C10 C38 H38A 109.2 . . ?
C10 C38 H38B 109.2 . . ?
H38A C38 H38B 107.9 . . ?
C26 C40 H40 119.5 . . ?
C26 C40 C64 121.0(2) . . ?
C64 C40 H40 119.5 . . ?
C48 C42 H42 119.5 . . ?
C48 C42 C56 121.1(2) . . ?
C56 C42 H42 119.5 . . ?
O1 C44 C10 116.4(2) . . ?
O1 C44 C20 123.2(2) . . ?
C20 C44 C10 120.4(2) . . ?
C52 C46 C62 120.7(2) . . ?
C70 C46 C52 118.2(2) . . ?
C70 C46 C62 121.0(2) . . ?
O10 C48 C28 115.8(2) . . ?
O10 C48 C42 123.9(2) . . ?
C42 C48 C28 120.3(2) . . ?
C36 C50 H50A 109.8 . . ?
C36 C50 H50B 109.8 . . ?
C36 C50 C56 109.53(18) . . ?
H50A C50 H50B 108.2 . . ?
C56 C50 H50A 109.8 . . ?
C56 C50 H50B 109.8 . . ?
O8 C52 C46 115.7(2) . . ?
O8 C52 C68 123.6(2) . . ?
C68 C52 C46 120.7(2) . . ?
C24 C54 H54 119.4 . . ?
C25 C54 C24 121.2(2) . . ?
C25 C54 H54 119.4 . . ?
C42 C56 C50 119.3(2) . . ?
C42 C56 C60 118.9(2) . . ?
C60 C56 C50 121.6(2) . . ?
O7 C58 C26 116.1(2) . . ?
O7 C58 C5 123.3(2) . . ?
C5 C58 C26 120.5(2) . . ?
O2 C60 C30 123.5(2) . . ?
O2 C60 C56 116.5(2) . . ?
C30 C60 C56 120.0(2) . . ?
C26 C62 H62A 109.2 . . ?
C26 C62 H62B 109.2 . . ?
C46 C62 C26 112.08(19) . . ?
C46 C62 H62A 109.2 . . ?
C46 C62 H62B 109.2 . . ?
H62A C62 H62B 107.9 . . ?
O3 C64 C18 116.8(2) . . ?
O3 C64 C40 122.6(2) . . ?
C18 C64 C40 120.6(2) . . ?
C71 C66 H66 120.4 . . ?
C45 C66 H66 120.4 . . ?
C45 C66 C71 119.2(2) . . ?
C36 C68 H68 119.5 . . ?
C52 C68 C36 121.0(2) . . ?
C52 C68 H68 119.5 . . ?
C34 C70 C46 121.1(2) . . ?
C34 C70 H70 119.4 . . ?
C46 C70 H70 119.4 . . ?
C24 C71 Br1 120.31(19) . . ?
C66 C71 Br1 117.2(2) . . ?
C66 C71 C24 122.4(2) . . ?
C41 C9 C49 121.2(2) . . ?
C41 C9 C57 117.7(2) . . ?
C57 C9 C49 121.0(2) . . ?
C16 C37 H37A 109.7 . . ?
C16 C37 H37B 109.7 . . ?
C18 C37 C16 110.04(19) . . ?
C18 C37 H37A 109.7 . . ?
C18 C37 H37B 109.7 . . ?
H37A C37 H37B 108.2 . . ?
C10 C19 H19 119.5 . . ?
C32 C19 C10 121.0(2) . . ?
C32 C19 H19 119.5 . . ?
O8 C39 C24 108.11(19) . . ?
O8 C39 H39A 110.1 . . ?
O8 C39 H39B 110.1 . . ?
C24 C39 H39A 110.1 . . ?
C24 C39 H39B 110.1 . . ?
H39A C39 H39B 108.4 . . ?
C18 C5 H5 119.4 . . ?
C58 C5 C18 121.2(2) . . ?
C58 C5 H5 119.4 . . ?
C9 C41 Br4 120.57(19) . . ?
C9 C41 C27 121.9(3) . . ?
C27 C41 Br4 117.6(2) . . ?
C13 C21 C23 120.4(2) . . ?
C59 C21 C23 121.9(2) . . ?
C59 C21 C13 117.6(3) . . ?
C51 C43 C11 120.6(2) . . ?
C61 C43 C11 122.5(2) . . ?
C61 C43 C51 116.8(3) . . ?
O4 C11 C43 113.6(2) . . ?
O4 C11 H11A 108.9 . . ?
O4 C11 H11B 108.9 . . ?
C43 C11 H11A 108.9 . . ?
C43 C11 H11B 108.9 . . ?
H11A C11 H11B 107.7 . . ?
C66 C45 H45 120.0 . . ?
C66 C45 C25 120.0(2) . . ?
C25 C45 H45 120.0 . . ?
O6 C23 C21 113.2(2) . . ?
O6 C23 H23A 108.9 . . ?
O6 C23 H23B 108.9 . . ?
C21 C23 H23A 108.9 . . ?
C21 C23 H23B 108.9 . . ?
H23A C23 H23B 107.7 . . ?
O10 C47 H47A 109.5 . . ?
O10 C47 H47B 109.5 . . ?
O10 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
O1 C3 H3A 109.5 . . ?
O1 C3 H3B 109.5 . . ?
O1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
O12 C49 C9 108.6(2) . . ?
O12 C49 H49A 110.0 . . ?
O12 C49 H49B 110.0 . . ?
C9 C49 H49A 110.0 . . ?
C9 C49 H49B 110.0 . . ?
H49A C49 H49B 108.4 . . ?
C54 C25 H25 120.0 . . ?
C45 C25 C54 120.0(3) . . ?
C45 C25 H25 120.0 . . ?
C43 C51 Br2 119.0(2) . . ?
C29 C51 Br2 118.4(2) . . ?
C29 C51 C43 122.6(3) . . ?
C21 C13 Br3 120.4(2) . . ?
C63 C13 Br3 117.8(2) . . ?
C63 C13 C21 121.9(3) . . ?
C27 C53 H53 119.9 . . ?
C27 C53 C31 120.3(3) . . ?
C31 C53 H53 119.9 . . ?
C41 C27 H27 120.4 . . ?
C53 C27 C41 119.2(3) . . ?
C53 C27 H27 120.4 . . ?
O2 C55 H55A 109.5 . . ?
O2 C55 H55B 109.5 . . ?
O2 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C61 C7 H7 121.5 . . ?
C17 C7 H7 121.5 . . ?
C17 C7 C61 117.0(3) . . ?
C9 C57 H57 119.2 . . ?
C31 C57 C9 121.7(3) . . ?
C31 C57 H57 119.2 . . ?
C51 C29 H29 120.3 . . ?
C51 C29 C17 119.3(3) . . ?
C17 C29 H29 120.3 . . ?
C21 C59 H59 119.6 . . ?
C21 C59 C67 120.9(3) . . ?
C67 C59 H59 119.6 . . ?
O7 C15 H15A 109.5 . . ?
O7 C15 H15B 109.5 . . ?
O7 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C43 C61 C7 122.5(3) . . ?
C43 C61 H61 118.8 . . ?
C7 C61 H61 118.8 . . ?
C53 C31 H31 120.3 . . ?
C57 C31 C53 119.3(3) . . ?
C57 C31 H31 120.3 . . ?
C13 C63 H63 120.6 . . ?
C13 C63 C65 118.9(3) . . ?
C65 C63 H63 120.6 . . ?
O3 C2 H2A 109.5 . . ?
O3 C2 H2B 109.5 . . ?
O3 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C63 C65 H65 120.0 . . ?
C67 C65 C63 120.0(3) . . ?
C67 C65 H65 120.0 . . ?
O9 C33 H33A 109.5 . . ?
O9 C33 H33B 109.5 . . ?
O9 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C59 C67 H67 119.6 . . ?
C65 C67 C59 120.7(3) . . ?
C65 C67 H67 119.6 . . ?
C7 C17 H17 119.3 . . ?
C29 C17 C7 121.4(3) . . ?
C29 C17 H17 119.3 . . ?
O5 C69 C35 163.3(6) . . ?
C69 C35 H35 126.6 . . ?
O11 C35 C69 106.8(5) . . ?
O11 C35 H35 126.6 . . ?

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Br4 C41 C27 C53 -179.9(2) . . . . ?
Br2 C51 C29 C17 177.2(2) . . . . ?
Br3 C13 C63 C65 -178.6(2) . . . . ?
O4 C34 C36 C50 0.8(3) . . . . ?
O4 C34 C36 C68 -176.2(2) . . . . ?
O4 C34 C70 C46 176.5(2) . . . . ?
O6 C1 C4 C6 180.0(2) . . . . ?
O6 C1 C8 C12 -179.8(2) . . . . ?
O6 C1 C8 C22 -0.8(3) . . . . ?
O8 C52 C68 C36 178.6(2) . . . . ?
O7 C58 C5 C18 -178.5(2) . . . . ?
O9 C32 C19 C10 -179.9(2) . . . . ?
C1 O6 C23 C21 -77.6(3) . . . . ?
C1 C4 C6 C14 -0.6(3) . . . . ?
C1 C4 C6 C38 -177.5(2) . . . . ?
C1 C8 C12 C14 0.3(3) . . . . ?
C1 C8 C22 C28 -82.7(3) . . . . ?
C4 C1 C8 C12 -0.1(3) . . . . ?
C4 C1 C8 C22 179.0(2) . . . . ?
C4 C6 C14 O12 -179.8(2) . . . . ?
C4 C6 C14 C12 0.8(3) . . . . ?
C4 C6 C38 C10 84.6(3) . . . . ?
C8 C1 C4 C6 0.2(3) . . . . ?
C8 C12 C14 O12 -180.0(2) . . . . ?
C8 C12 C14 C6 -0.7(3) . . . . ?
C8 C22 C28 C30 96.4(3) . . . . ?
C8 C22 C28 C48 -82.1(3) . . . . ?
C12 C8 C22 C28 96.3(3) . . . . ?
C14 O12 C49 C9 -174.0(2) . . . . ?
C14 C6 C38 C10 -92.3(3) . . . . ?
C16 C20 C44 O1 179.8(2) . . . . ?
C16 C20 C44 C10 -0.3(3) . . . . ?
C16 C32 C19 C10 0.4(4) . . . . ?
C20 C16 C32 O9 178.9(2) . . . . ?
C20 C16 C32 C19 -1.4(3) . . . . ?
C20 C16 C37 C18 84.1(3) . . . . ?
C22 C8 C12 C14 -178.8(2) . . . . ?
C22 C28 C30 C60 -178.5(2) . . . . ?
C22 C28 C48 O10 -0.7(3) . . . . ?
C22 C28 C48 C42 179.8(2) . . . . ?
C24 C54 C25 C45 -0.2(4) . . . . ?
C26 C40 C64 O3 -178.8(2) . . . . ?
C26 C40 C64 C18 1.1(4) . . . . ?
C26 C58 C5 C18 1.6(4) . . . . ?
C28 C30 C60 O2 179.2(2) . . . . ?
C28 C30 C60 C56 -1.2(3) . . . . ?
C30 C28 C48 O10 -179.3(2) . . . . ?
C30 C28 C48 C42 1.2(3) . . . . ?
C32 C16 C20 C44 1.3(3) . . . . ?
C32 C16 C37 C18 -93.6(3) . . . . ?
C34 O4 C11 C43 -96.8(3) . . . . ?
C34 C36 C50 C56 -97.5(3) . . . . ?
C34 C36 C68 C52 -0.3(3) . . . . ?
C36 C34 C70 C46 -1.4(4) . . . . ?
C36 C50 C56 C42 82.8(3) . . . . ?
C36 C50 C56 C60 -92.7(3) . . . . ?
C38 C6 C14 O12 -2.9(3) . . . . ?
C38 C6 C14 C12 177.7(2) . . . . ?
C38 C10 C44 O1 -1.9(3) . . . . ?
C38 C10 C44 C20 178.2(2) . . . . ?
C38 C10 C19 C32 -178.3(2) . . . . ?
C40 C26 C58 O7 178.4(2) . . . . ?
C40 C26 C58 C5 -1.7(3) . . . . ?
C40 C26 C62 C46 96.6(3) . . . . ?
C42 C56 C60 O2 -179.3(2) . . . . ?
C42 C56 C60 C30 1.1(3) . . . . ?
C44 C10 C38 C6 -91.8(3) . . . . ?
C44 C10 C19 C32 0.6(3) . . . . ?
C46 C52 C68 C36 -1.7(4) . . . . ?
C48 C28 C30 C60 0.1(3) . . . . ?
C48 C42 C56 C50 -175.4(2) . . . . ?
C48 C42 C56 C60 0.2(3) . . . . ?
C50 C36 C68 C52 -177.4(2) . . . . ?
C50 C56 C60 O2 -3.8(3) . . . . ?
C50 C56 C60 C30 176.6(2) . . . . ?
C52 O8 C39 C24 -176.78(19) . . . . ?
C52 C46 C62 C26 -86.6(3) . . . . ?
C52 C46 C70 C34 -0.6(3) . . . . ?
C54 C24 C71 Br1 -176.79(17) . . . . ?
C54 C24 C71 C66 2.0(4) . . . . ?
C54 C24 C39 O8 -17.7(3) . . . . ?
C56 C42 C48 O10 179.2(2) . . . . ?
C56 C42 C48 C28 -1.4(3) . . . . ?
C58 C26 C40 C64 0.3(3) . . . . ?
C58 C26 C62 C46 -83.0(3) . . . . ?
C62 C26 C40 C64 -179.3(2) . . . . ?
C62 C26 C58 O7 -2.0(3) . . . . ?
C62 C26 C58 C5 177.9(2) . . . . ?
C62 C46 C52 O8 0.4(3) . . . . ?
C62 C46 C52 C68 -179.3(2) . . . . ?
C62 C46 C70 C34 -179.1(2) . . . . ?
C64 C18 C37 C16 -89.2(3) . . . . ?
C64 C18 C5 C58 -0.1(3) . . . . ?
C66 C45 C25 C54 1.3(4) . . . . ?
C68 C36 C50 C56 79.5(3) . . . . ?
C70 C34 C36 C50 178.9(2) . . . . ?
C70 C34 C36 C68 1.9(3) . . . . ?
C70 C46 C52 O8 -178.1(2) . . . . ?
C70 C46 C52 C68 2.2(3) . . . . ?
C70 C46 C62 C26 91.9(3) . . . . ?
C71 C24 C54 C25 -1.4(3) . . . . ?
C71 C24 C39 O8 163.4(2) . . . . ?
C71 C66 C45 C25 -0.7(4) . . . . ?
C9 C41 C27 C53 0.7(4) . . . . ?
C9 C57 C31 C53 -0.2(5) . . . . ?
C37 C16 C20 C44 -176.4(2) . . . . ?
C37 C16 C32 O9 -3.4(3) . . . . ?
C37 C16 C32 C19 176.3(2) . . . . ?
C37 C18 C64 O3 -2.1(3) . . . . ?
C37 C18 C64 C40 178.0(2) . . . . ?
C37 C18 C5 C58 -179.3(2) . . . . ?
C19 C10 C38 C6 87.1(3) . . . . ?
C19 C10 C44 O1 179.2(2) . . . . ?
C19 C10 C44 C20 -0.7(3) . . . . ?
C39 O8 C52 C46 175.3(2) . . . . ?
C39 O8 C52 C68 -5.0(3) . . . . ?
C39 C24 C54 C25 179.7(2) . . . . ?
C39 C24 C71 Br1 2.2(3) . . . . ?
C39 C24 C71 C66 -179.0(2) . . . . ?
C5 C18 C64 O3 178.7(2) . . . . ?
C5 C18 C64 C40 -1.2(3) . . . . ?
C5 C18 C37 C16 90.0(3) . . . . ?
C41 C9 C49 O12 156.7(2) . . . . ?
C41 C9 C57 C31 0.7(4) . . . . ?
C21 C13 C63 C65 0.6(5) . . . . ?
C21 C59 C67 C65 0.9(4) . . . . ?
C43 C51 C29 C17 -1.0(4) . . . . ?
C11 O4 C34 C36 -151.9(2) . . . . ?
C11 O4 C34 C70 30.0(3) . . . . ?
C11 C43 C51 Br2 1.3(3) . . . . ?
C11 C43 C51 C29 179.6(3) . . . . ?
C11 C43 C61 C7 -175.6(3) . . . . ?
C45 C66 C71 Br1 177.82(19) . . . . ?
C45 C66 C71 C24 -1.0(4) . . . . ?
C23 O6 C1 C4 5.9(3) . . . . ?
C23 O6 C1 C8 -174.3(2) . . . . ?
C23 C21 C13 Br3 1.1(4) . . . . ?
C23 C21 C13 C63 -178.2(3) . . . . ?
C23 C21 C59 C67 177.4(3) . . . . ?
C47 O10 C48 C28 171.9(2) . . . . ?
C47 O10 C48 C42 -8.6(3) . . . . ?
C3 O1 C44 C10 -163.2(2) . . . . ?
C3 O1 C44 C20 16.7(3) . . . . ?
C49 O12 C14 C6 157.9(2) . . . . ?
C49 O12 C14 C12 -22.8(3) . . . . ?
C49 C9 C41 Br4 -3.4(4) . . . . ?
C49 C9 C41 C27 176.0(3) . . . . ?
C49 C9 C57 C31 -176.3(3) . . . . ?
C51 C43 C11 O4 -171.6(2) . . . . ?
C51 C43 C61 C7 3.1(4) . . . . ?
C51 C29 C17 C7 -2.8(5) . . . . ?
C13 C21 C23 O6 176.0(2) . . . . ?
C13 C21 C59 C67 -2.1(4) . . . . ?
C13 C63 C65 C67 -1.9(5) . . . . ?
O5 C69 C35 O11 122(2) . . . . ?
C27 C53 C31 C57 0.0(4) . . . . ?
C55 O2 C60 C30 -12.1(3) . . . . ?
C55 O2 C60 C56 168.3(2) . . . . ?
C57 C9 C41 Br4 179.7(2) . . . . ?
C57 C9 C41 C27 -0.9(4) . . . . ?
C57 C9 C49 O12 -26.5(4) . . . . ?
C59 C21 C23 O6 -3.5(4) . . . . ?
C59 C21 C13 Br3 -179.4(2) . . . . ?
C59 C21 C13 C63 1.3(4) . . . . ?
C15 O7 C58 C26 -167.6(2) . . . . ?
C15 O7 C58 C5 12.5(4) . . . . ?
C61 C43 C11 O4 7.0(4) . . . . ?
C61 C43 C51 Br2 -177.4(2) . . . . ?
C61 C43 C51 C29 0.9(4) . . . . ?
C61 C7 C17 C29 6.4(5) . . . . ?
C31 C53 C27 C41 -0.3(4) . . . . ?
C63 C65 C67 C59 1.1(5) . . . . ?
C2 O3 C64 C18 -161.9(2) . . . . ?
C2 O3 C64 C40 18.0(4) . . . . ?
C33 O9 C32 C16 -175.9(2) . . . . ?
C33 O9 C32 C19 4.4(4) . . . . ?
C17 C7 C61 C43 -6.6(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.432
_oxdiff_exptl_absorpt_empirical_full_min 0.694
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_yc_flz_p5_01_190k_0ma_a
_database_code_depnum_ccdc_archive 'CCDC 2323538'
loop_
_audit_author_name
_audit_author_address
Pthree
;Sichuan University
China
;
_audit_update_record             
;
2024-01-05 deposited with the CCDC.	2024-10-21 downloaded from the CCDC.
;
_audit_creation_date             2022-11-25
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C57 H56 Cl2 O10, C6 H14'
_chemical_formula_sum            'C63 H70 Cl2 O10'
_chemical_formula_weight         1058.09
_chemical_melting_point          ?
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'
Cl Cl 0.1484 0.1585 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   24.0650(16)
_cell_length_b                   12.0314(6)
_cell_length_c                   21.5310(15)
_cell_angle_alpha                90
_cell_angle_beta                 108.464(2)
_cell_angle_gamma                90
_cell_volume                     5913.1(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9792
_cell_measurement_temperature    194.0
_cell_measurement_theta_max      26.854
_cell_measurement_theta_min      2.216
_shelx_estimated_absorpt_T_max   0.976
_shelx_estimated_absorpt_T_min   0.944
_exptl_absorpt_coefficient_mu    0.166
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6964
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1172 before and 0.0626 after correction.
The Ratio of minimum to maximum transmission is 0.9340.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.189
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2248
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0830
_diffrn_reflns_av_unetI/netI     0.0371
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            134969
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.545
_diffrn_reflns_theta_min         1.910
_diffrn_ambient_temperature      194.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8795
_reflns_number_total             13616
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.513
_refine_diff_density_min         -0.416
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     686
_refine_ls_number_reflns         13616
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0870
_refine_ls_R_factor_gt           0.0516
_refine_ls_restrained_S_all      1.020
_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)+(0.0577P)²+2.5005P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1242
_refine_ls_wR_factor_ref         0.1463
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C10(H10A,H10B), C14(H14A,H14B), C23(H23A,H23B), C26(H26A,H26B),
 C31(H31A,H31B), C40(H40A,H40B), C59(H59A,H59B), C60(H60A,H60B), C61(H61A,H61B),
  C62(H62A,H62B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C7(H7), C12(H12), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20),
 C29(H29), C35(H35), C38(H38), C42(H42), C46(H46), C50(H50), C53(H53), C54(H54),
  C56(H56), C57(H57)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C34(H34A,H34B,H34C), C39(H39A,H39B,H39C), C44(H44A,H44B,
 H44C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C51(H51A,H51B,H51C), C52(H52A,
 H52B,H52C), C58(H58A,H58B,H58C), C63(H63A,H63B,H63C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Cl1 Cl -0.02292(3) 0.27770(6) 0.40038(4) 0.07125(19) Uani 1 1 d . . . . .
Cl2 Cl 0.44835(3) 0.72096(6) 0.69988(3) 0.0722(2) Uani 1 1 d . . . . .
O1 O 0.46789(7) 0.44622(13) 0.40279(8) 0.0582(4) Uani 1 1 d . . . . .
O2 O 0.08945(6) 0.56143(11) 0.48824(7) 0.0475(3) Uani 1 1 d . . . . .
O3 O 0.29325(6) 0.52578(12) 0.69802(6) 0.0464(3) Uani 1 1 d . . . . .
O4 O 0.36435(7) 0.81583(13) 0.38780(8) 0.0564(4) Uani 1 1 d . . . . .
O5 O 0.29234(7) 0.13832(12) 0.38098(7) 0.0520(4) Uani 1 1 d . . . . .
O6 O 0.19114(6) 0.18599(12) 0.53984(7) 0.0506(4) Uani 1 1 d . . . . .
O7 O 0.42698(6) 0.28534(12) 0.60533(7) 0.0467(3) Uani 1 1 d . . . . .
O8 O 0.13494(7) 0.75544(15) 0.29865(7) 0.0599(4) Uani 1 1 d . . . . .
O10 O 0.25609(7) 0.47901(13) 0.21790(8) 0.0609(4) Uani 1 1 d . . . . .
O9 O 0.25910(7) 0.85251(14) 0.55612(8) 0.0612(4) Uani 1 1 d . . . . .
C1 C 0.52497(11) 0.4217(2) 0.44606(14) 0.0719(7) Uani 1 1 d . . . . .
H1A H 0.5243 0.4218 0.4913 0.108 Uiso 1 1 calc R U . . .
H1B H 0.5527 0.4780 0.4411 0.108 Uiso 1 1 calc R U . . .
H1C H 0.5372 0.3483 0.4355 0.108 Uiso 1 1 calc R U . . .
C2 C 0.42459(9) 0.36826(17) 0.39801(10) 0.0432(5) Uani 1 1 d . . . . .
C3 C 0.42564(9) 0.29547(16) 0.44853(10) 0.0418(4) Uani 1 1 d . . . . .
H3 H 0.4577 0.2979 0.4879 0.050 Uiso 1 1 calc R U . . .
C4 C 0.38110(9) 0.21955(15) 0.44283(9) 0.0383(4) Uani 1 1 d . . . . .
C5 C 0.38179(9) 0.14351(16) 0.49897(10) 0.0417(4) Uani 1 1 d . . . . .
H5A H 0.4227 0.1344 0.5279 0.050 Uiso 1 1 calc R U . . .
H5B H 0.3669 0.0694 0.4814 0.050 Uiso 1 1 calc R U . . .
C6 C 0.34467(9) 0.18810(15) 0.53875(9) 0.0379(4) Uani 1 1 d . . . . .
C7 C 0.28565(9) 0.16174(16) 0.52222(9) 0.0407(4) Uani 1 1 d . . . . .
H7 H 0.2689 0.1123 0.4868 0.049 Uiso 1 1 calc R U . . .
C8 C 0.25068(9) 0.20592(16) 0.55613(9) 0.0394(4) Uani 1 1 d . . . . .
C9 C 0.27460(8) 0.27522(15) 0.60963(9) 0.0373(4) Uani 1 1 d . . . . .
C10 C 0.23706(9) 0.32581(17) 0.64699(9) 0.0409(4) Uani 1 1 d . . . . .
H10A H 0.2608 0.3337 0.6936 0.049 Uiso 1 1 calc R U . . .
H10B H 0.2041 0.2751 0.6446 0.049 Uiso 1 1 calc R U . . .
C11 C 0.21300(8) 0.43846(16) 0.62016(9) 0.0369(4) Uani 1 1 d . . . . .
C12 C 0.16118(8) 0.44669(16) 0.56778(9) 0.0382(4) Uani 1 1 d . . . . .
H12 H 0.1398 0.3812 0.5506 0.046 Uiso 1 1 calc R U . . .
C13 C 0.14039(8) 0.54842(16) 0.54047(9) 0.0392(4) Uani 1 1 d . . . . .
C14 C 0.05683(9) 0.46425(17) 0.46325(10) 0.0435(5) Uani 1 1 d . . . . .
H14A H 0.0458 0.4263 0.4984 0.052 Uiso 1 1 calc R U . . .
H14B H 0.0808 0.4125 0.4466 0.052 Uiso 1 1 calc R U . . .
C15 C 0.00282(9) 0.49659(19) 0.40892(10) 0.0448(5) Uani 1 1 d . . . . .
C16 C -0.01073(10) 0.6059(2) 0.38985(11) 0.0550(6) Uani 1 1 d . . . . .
H16 H 0.0147 0.6637 0.4122 0.066 Uiso 1 1 calc R U . . .
C17 C -0.06067(11) 0.6325(3) 0.33890(13) 0.0697(7) Uani 1 1 d . . . . .
H17 H -0.0690 0.7078 0.3260 0.084 Uiso 1 1 calc R U . . .
C18 C -0.09834(11) 0.5496(3) 0.30685(13) 0.0751(8) Uani 1 1 d . . . . .
H18 H -0.1325 0.5679 0.2717 0.090 Uiso 1 1 calc R U . . .
C19 C 0.50072(10) 0.48684(18) 0.83644(11) 0.0515(5) Uani 1 1 d . . . . .
H19 H 0.5366 0.4608 0.8661 0.062 Uiso 1 1 calc R U . . .
C20 C 0.50067(9) 0.57432(19) 0.79495(11) 0.0503(5) Uani 1 1 d . . . . .
H20 H 0.5364 0.6089 0.7957 0.060 Uiso 1 1 calc R U . . .
C21 C 0.44774(9) 0.61098(17) 0.75223(10) 0.0444(5) Uani 1 1 d . . . . .
C22 C 0.39448(9) 0.56242(16) 0.74905(9) 0.0392(4) Uani 1 1 d . . . . .
C23 C 0.33839(9) 0.60368(17) 0.70158(9) 0.0419(4) Uani 1 1 d . . . . .
H23A H 0.3281 0.6767 0.7161 0.050 Uiso 1 1 calc R U . . .
H23B H 0.3430 0.6132 0.6578 0.050 Uiso 1 1 calc R U . . .
C24 C 0.24247(8) 0.53628(17) 0.64500(9) 0.0391(4) Uani 1 1 d . . . . .
C25 C 0.17029(9) 0.64659(16) 0.56500(9) 0.0389(4) Uani 1 1 d . . . . .
C26 C 0.14921(9) 0.75786(16) 0.53331(10) 0.0438(5) Uani 1 1 d . . . . .
H26A H 0.1608 0.8170 0.5669 0.053 Uiso 1 1 calc R U . . .
H26B H 0.1059 0.7572 0.5156 0.053 Uiso 1 1 calc R U . . .
C27 C 0.17415(9) 0.78424(16) 0.47850(10) 0.0415(4) Uani 1 1 d . . . . .
C28 C 0.22981(9) 0.82926(16) 0.49122(10) 0.0455(5) Uani 1 1 d . . . . .
C29 C 0.25211(9) 0.85069(16) 0.44032(11) 0.0465(5) Uani 1 1 d . . . . .
H29 H 0.2899 0.8830 0.4499 0.056 Uiso 1 1 calc R U . . .
C30 C 0.22042(9) 0.82600(16) 0.37568(11) 0.0435(5) Uani 1 1 d . . . . .
C31 C 0.24686(9) 0.84449(17) 0.32124(11) 0.0474(5) Uani 1 1 d . . . . .
H31A H 0.2152 0.8623 0.2802 0.057 Uiso 1 1 calc R U . . .
H31B H 0.2738 0.9089 0.3324 0.057 Uiso 1 1 calc R U . . .
C32 C 0.28000(9) 0.74372(17) 0.31031(10) 0.0435(5) Uani 1 1 d . . . . .
C33 C 0.33918(9) 0.73106(17) 0.34507(10) 0.0443(5) Uani 1 1 d . . . . .
C34 C 0.42530(10) 0.8114(2) 0.41985(13) 0.0649(7) Uani 1 1 d . . . . .
H34A H 0.4347 0.7454 0.4479 0.097 Uiso 1 1 calc R U . . .
H34B H 0.4377 0.8783 0.4467 0.097 Uiso 1 1 calc R U . . .
H34C H 0.4458 0.8075 0.3872 0.097 Uiso 1 1 calc R U . . .
C35 C 0.36917(9) 0.63758(18) 0.33550(10) 0.0461(5) Uani 1 1 d . . . . .
H35 H 0.4097 0.6308 0.3589 0.055 Uiso 1 1 calc R U . . .
C36 C 0.34144(9) 0.55361(18) 0.29256(10) 0.0451(5) Uani 1 1 d . . . . .
C37 C 0.28221(10) 0.56598(17) 0.25847(10) 0.0465(5) Uani 1 1 d . . . . .
C38 C 0.25223(9) 0.66069(17) 0.26689(10) 0.0463(5) Uani 1 1 d . . . . .
H38 H 0.2120 0.6686 0.2424 0.056 Uiso 1 1 calc R U . . .
C39 C 0.19997(12) 0.4960(2) 0.17280(13) 0.0731(8) Uani 1 1 d . . . . .
H39A H 0.1716 0.5061 0.1965 0.110 Uiso 1 1 calc R U . . .
H39B H 0.1888 0.4313 0.1439 0.110 Uiso 1 1 calc R U . . .
H39C H 0.2004 0.5625 0.1466 0.110 Uiso 1 1 calc R U . . .
C40 C 0.37452(10) 0.44984(18) 0.28579(10) 0.0497(5) Uani 1 1 d . . . . .
H40A H 0.4147 0.4704 0.2869 0.060 Uiso 1 1 calc R U . . .
H40B H 0.3547 0.4146 0.2429 0.060 Uiso 1 1 calc R U . . .
C41 C 0.37794(9) 0.36716(16) 0.34017(9) 0.0413(4) Uani 1 1 d . . . . .
C42 C 0.33326(9) 0.29031(16) 0.33393(9) 0.0419(4) Uani 1 1 d . . . . .
H42 H 0.3013 0.2876 0.2944 0.050 Uiso 1 1 calc R U . . .
C43 C 0.33459(9) 0.21763(16) 0.38438(9) 0.0406(4) Uani 1 1 d . . . . .
C44 C 0.24063(10) 0.1395(2) 0.32746(11) 0.0582(6) Uani 1 1 d . . . . .
H44A H 0.2246 0.2150 0.3210 0.087 Uiso 1 1 calc R U . . .
H44B H 0.2120 0.0889 0.3360 0.087 Uiso 1 1 calc R U . . .
H44C H 0.2492 0.1153 0.2880 0.087 Uiso 1 1 calc R U . . .
C45 C 0.36859(9) 0.25925(16) 0.59166(9) 0.0381(4) Uani 1 1 d . . . . .
C46 C 0.33370(9) 0.30024(16) 0.62696(9) 0.0393(4) Uani 1 1 d . . . . .
H46 H 0.3508 0.3465 0.6638 0.047 Uiso 1 1 calc R U . . .
C47 C 0.16529(12) 0.1171(3) 0.48520(14) 0.0789(9) Uani 1 1 d . . . . .
H47A H 0.1736 0.1472 0.4468 0.118 Uiso 1 1 calc R U . . .
H47B H 0.1228 0.1146 0.4766 0.118 Uiso 1 1 calc R U . . .
H47C H 0.1815 0.0419 0.4943 0.118 Uiso 1 1 calc R U . . .
C48 C 0.45170(10) 0.3590(2) 0.65829(11) 0.0549(6) Uani 1 1 d . . . . .
H48A H 0.4310 0.4303 0.6495 0.082 Uiso 1 1 calc R U . . .
H48B H 0.4932 0.3706 0.6634 0.082 Uiso 1 1 calc R U . . .
H48C H 0.4480 0.3269 0.6986 0.082 Uiso 1 1 calc R U . . .
C49 C 0.16473(9) 0.78047(17) 0.36319(10) 0.0446(5) Uani 1 1 d . . . . .
C50 C 0.14221(9) 0.76078(17) 0.41403(10) 0.0443(5) Uani 1 1 d . . . . .
H50 H 0.1040 0.7305 0.4044 0.053 Uiso 1 1 calc R U . . .
C51 C 0.07682(11) 0.7151(3) 0.28423(13) 0.0787(9) Uani 1 1 d . . . . .
H51A H 0.0770 0.6467 0.3090 0.118 Uiso 1 1 calc R U . . .
H51B H 0.0606 0.6996 0.2372 0.118 Uiso 1 1 calc R U . . .
H51C H 0.0527 0.7712 0.2965 0.118 Uiso 1 1 calc R U . . .
C52 C 0.31990(11) 0.8733(2) 0.57533(13) 0.0649(7) Uani 1 1 d . . . . .
H52A H 0.3397 0.8109 0.5619 0.097 Uiso 1 1 calc R U . . .
H52B H 0.3351 0.8817 0.6230 0.097 Uiso 1 1 calc R U . . .
H52C H 0.3272 0.9417 0.5544 0.097 Uiso 1 1 calc R U . . .
C53 C 0.22121(9) 0.63837(17) 0.61831(9) 0.0403(4) Uani 1 1 d . . . . .
H53 H 0.2417 0.7041 0.6367 0.048 Uiso 1 1 calc R U . . .
C54 C -0.08682(11) 0.4407(3) 0.32536(13) 0.0682(7) Uani 1 1 d . . . . .
H54 H -0.1129 0.3834 0.3036 0.082 Uiso 1 1 calc R U . . .
C55 C -0.03664(10) 0.4159(2) 0.37611(11) 0.0539(6) Uani 1 1 d . . . . .
C56 C 0.39627(9) 0.47488(17) 0.79191(10) 0.0455(5) Uani 1 1 d . . . . .
H56 H 0.3607 0.4403 0.7916 0.055 Uiso 1 1 calc R U . . .
C57 C 0.44855(10) 0.43711(19) 0.83482(11) 0.0521(5) Uani 1 1 d . . . . .
H57 H 0.4486 0.3768 0.8633 0.063 Uiso 1 1 calc R U . . .
C58 C 0.67336(16) 0.4480(4) 0.5031(2) 0.1202(14) Uani 1 1 d . . . . .
H58A H 0.6773 0.3723 0.5208 0.180 Uiso 1 1 calc R U . . .
H58B H 0.6608 0.4450 0.4552 0.180 Uiso 1 1 calc R U . . .
H58C H 0.6441 0.4885 0.5173 0.180 Uiso 1 1 calc R U . . .
C59 C 0.7277(2) 0.5029(5) 0.5263(2) 0.1385(16) Uani 1 1 d . . . . .
H59A H 0.7528 0.4687 0.5030 0.166 Uiso 1 1 calc R U . . .
H59B H 0.7203 0.5802 0.5099 0.166 Uiso 1 1 calc R U . . .
C60 C 0.7614(2) 0.5112(5) 0.5897(2) 0.139(2) Uani 1 1 d . . . . .
H60A H 0.7682 0.4339 0.6062 0.166 Uiso 1 1 calc R U . . .
H60B H 0.7363 0.5464 0.6128 0.166 Uiso 1 1 calc R U . . .
C61 C 0.8186(3) 0.5672(4) 0.6144(3) 0.1426(19) Uani 1 1 d . . . . .
H61A H 0.8437 0.5294 0.5923 0.171 Uiso 1 1 calc R U . . .
H61B H 0.8118 0.6429 0.5956 0.171 Uiso 1 1 calc R U . . .
C62 C 0.8549(3) 0.5823(6) 0.6800(3) 0.186(3) Uani 1 1 d . . . . .
H62A H 0.8303 0.6202 0.7027 0.223 Uiso 1 1 calc R U . . .
H62B H 0.8627 0.5069 0.6992 0.223 Uiso 1 1 calc R U . . .
C63 C 0.9093(3) 0.6379(7) 0.6998(3) 0.228(4) Uani 1 1 d . . . . .
H63A H 0.9392 0.5903 0.6914 0.342 Uiso 1 1 calc R U . . .
H63B H 0.9203 0.6547 0.7466 0.342 Uiso 1 1 calc R U . . .
H63C H 0.9061 0.7072 0.6750 0.342 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 C55 1.743(3) . ?
Cl2 C21 1.741(2) . ?
O1 C1 1.425(3) . ?
O1 C2 1.381(2) . ?
O2 C13 1.385(2) . ?
O2 C14 1.416(2) . ?
O3 C23 1.418(2) . ?
O3 C24 1.389(2) . ?
O4 C33 1.379(3) . ?
O4 C34 1.410(3) . ?
O5 C43 1.379(2) . ?
O5 C44 1.403(3) . ?
O6 C8 1.384(2) . ?
O6 C47 1.412(3) . ?
O7 C45 1.378(2) . ?
O7 C48 1.417(2) . ?
O8 C49 1.380(3) . ?
O8 C51 1.419(3) . ?
O10 C37 1.380(3) . ?
O10 C39 1.407(3) . ?
O9 C28 1.380(3) . ?
O9 C52 1.411(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.390(3) . ?
C2 C41 1.388(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.384(3) . ?
C4 C5 1.512(3) . ?
C4 C43 1.395(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.518(3) . ?
C6 C7 1.387(3) . ?
C6 C45 1.395(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.383(3) . ?
C8 C9 1.391(3) . ?
C9 C10 1.514(3) . ?
C9 C46 1.384(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.515(3) . ?
C11 C12 1.395(3) . ?
C11 C24 1.391(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.381(3) . ?
C13 C25 1.397(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.499(3) . ?
C15 C16 1.386(3) . ?
C15 C55 1.385(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.384(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.377(4) . ?
C18 H18 0.9500 . ?
C18 C54 1.372(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.380(3) . ?
C19 C57 1.381(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.386(3) . ?
C21 C22 1.390(3) . ?
C22 C23 1.497(3) . ?
C22 C56 1.392(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C53 1.384(3) . ?
C25 C26 1.515(3) . ?
C25 C53 1.392(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.517(3) . ?
C27 C28 1.389(3) . ?
C27 C50 1.386(3) . ?
C28 C29 1.389(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.391(3) . ?
C30 C31 1.517(3) . ?
C30 C49 1.393(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.510(3) . ?
C32 C33 1.392(3) . ?
C32 C38 1.387(3) . ?
C33 C35 1.386(3) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35 0.9500 . ?
C35 C36 1.389(3) . ?
C36 C37 1.389(3) . ?
C36 C40 1.512(3) . ?
C37 C38 1.391(3) . ?
C38 H38 0.9500 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.519(3) . ?
C41 C42 1.392(3) . ?
C42 H42 0.9500 . ?
C42 C43 1.387(3) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.389(3) . ?
C46 H46 0.9500 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.387(3) . ?
C50 H50 0.9500 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C54 C55 1.380(3) . ?
C56 H56 0.9500 . ?
C56 C57 1.381(3) . ?
C57 H57 0.9500 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C58 C59 1.407(5) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C60 1.354(6) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60 C61 1.471(6) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C62 1.417(7) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 C63 1.410(8) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 O1 C1 117.15(17) . . ?
C13 O2 C14 117.18(15) . . ?
C24 O3 C23 116.35(15) . . ?
C33 O4 C34 117.89(18) . . ?
C43 O5 C44 118.94(17) . . ?
C8 O6 C47 117.42(17) . . ?
C45 O7 C48 117.00(16) . . ?
C49 O8 C51 117.18(18) . . ?
C37 O10 C39 118.15(18) . . ?
C28 O9 C52 118.84(19) . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 C3 122.88(19) . . ?
O1 C2 C41 116.76(18) . . ?
C41 C2 C3 120.34(19) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 C2 121.65(19) . . ?
C4 C3 H3 119.2 . . ?
C3 C4 C5 121.10(18) . . ?
C3 C4 C43 117.94(18) . . ?
C43 C4 C5 120.93(18) . . ?
C4 C5 H5A 109.2 . . ?
C4 C5 H5B 109.2 . . ?
C4 C5 C6 112.20(15) . . ?
H5A C5 H5B 107.9 . . ?
C6 C5 H5A 109.2 . . ?
C6 C5 H5B 109.2 . . ?
C7 C6 C5 120.80(18) . . ?
C7 C6 C45 118.29(18) . . ?
C45 C6 C5 120.88(18) . . ?
C6 C7 H7 119.3 . . ?
C8 C7 C6 121.42(18) . . ?
C8 C7 H7 119.3 . . ?
O6 C8 C9 115.95(17) . . ?
C7 C8 O6 123.63(18) . . ?
C7 C8 C9 120.42(18) . . ?
C8 C9 C10 121.40(18) . . ?
C46 C9 C8 118.30(18) . . ?
C46 C9 C10 120.27(18) . . ?
C9 C10 H10A 109.2 . . ?
C9 C10 H10B 109.2 . . ?
C9 C10 C11 112.17(15) . . ?
H10A C10 H10B 107.9 . . ?
C11 C10 H10A 109.2 . . ?
C11 C10 H10B 109.2 . . ?
C12 C11 C10 120.52(18) . . ?
C24 C11 C10 121.59(17) . . ?
C24 C11 C12 117.86(18) . . ?
C11 C12 H12 119.4 . . ?
C13 C12 C11 121.17(18) . . ?
C13 C12 H12 119.4 . . ?
O2 C13 C25 115.39(17) . . ?
C12 C13 O2 123.63(17) . . ?
C12 C13 C25 120.98(18) . . ?
O2 C14 H14A 109.9 . . ?
O2 C14 H14B 109.9 . . ?
O2 C14 C15 108.76(17) . . ?
H14A C14 H14B 108.3 . . ?
C15 C14 H14A 109.9 . . ?
C15 C14 H14B 109.9 . . ?
C16 C15 C14 122.83(19) . . ?
C55 C15 C14 120.1(2) . . ?
C55 C15 C16 117.1(2) . . ?
C15 C16 H16 119.4 . . ?
C17 C16 C15 121.2(2) . . ?
C17 C16 H16 119.4 . . ?
C16 C17 H17 120.1 . . ?
C18 C17 C16 119.9(3) . . ?
C18 C17 H17 120.1 . . ?
C17 C18 H18 119.8 . . ?
C54 C18 C17 120.4(2) . . ?
C54 C18 H18 119.8 . . ?
C20 C19 H19 120.0 . . ?
C20 C19 C57 120.0(2) . . ?
C57 C19 H19 120.0 . . ?
C19 C20 H20 120.5 . . ?
C19 C20 C21 119.0(2) . . ?
C21 C20 H20 120.5 . . ?
C20 C21 Cl2 118.49(16) . . ?
C20 C21 C22 122.5(2) . . ?
C22 C21 Cl2 118.96(16) . . ?
C21 C22 C23 120.81(18) . . ?
C21 C22 C56 116.80(19) . . ?
C56 C22 C23 122.38(18) . . ?
O3 C23 C22 109.12(16) . . ?
O3 C23 H23A 109.9 . . ?
O3 C23 H23B 109.9 . . ?
C22 C23 H23A 109.9 . . ?
C22 C23 H23B 109.9 . . ?
H23A C23 H23B 108.3 . . ?
O3 C24 C11 116.61(17) . . ?
C53 C24 O3 122.38(18) . . ?
C53 C24 C11 121.00(17) . . ?
C13 C25 C26 121.20(18) . . ?
C53 C25 C13 117.72(18) . . ?
C53 C25 C26 121.05(18) . . ?
C25 C26 H26A 109.2 . . ?
C25 C26 H26B 109.2 . . ?
C25 C26 C27 112.12(16) . . ?
H26A C26 H26B 107.9 . . ?
C27 C26 H26A 109.2 . . ?
C27 C26 H26B 109.2 . . ?
C28 C27 C26 121.49(19) . . ?
C50 C27 C26 120.38(19) . . ?
C50 C27 C28 118.10(19) . . ?
O9 C28 C27 115.47(19) . . ?
O9 C28 C29 124.09(19) . . ?
C29 C28 C27 120.4(2) . . ?
C28 C29 H29 119.2 . . ?
C28 C29 C30 121.6(2) . . ?
C30 C29 H29 119.2 . . ?
C29 C30 C31 120.70(19) . . ?
C29 C30 C49 117.80(19) . . ?
C49 C30 C31 121.5(2) . . ?
C30 C31 H31A 109.2 . . ?
C30 C31 H31B 109.2 . . ?
H31A C31 H31B 107.9 . . ?
C32 C31 C30 111.98(16) . . ?
C32 C31 H31A 109.2 . . ?
C32 C31 H31B 109.2 . . ?
C33 C32 C31 120.3(2) . . ?
C38 C32 C31 121.20(19) . . ?
C38 C32 C33 118.45(19) . . ?
O4 C33 C32 115.88(19) . . ?
O4 C33 C35 124.06(19) . . ?
C35 C33 C32 120.1(2) . . ?
O4 C34 H34A 109.5 . . ?
O4 C34 H34B 109.5 . . ?
O4 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35 119.1 . . ?
C33 C35 C36 121.7(2) . . ?
C36 C35 H35 119.1 . . ?
C35 C36 C40 120.52(19) . . ?
C37 C36 C35 118.03(19) . . ?
C37 C36 C40 121.4(2) . . ?
O10 C37 C36 116.01(19) . . ?
O10 C37 C38 123.5(2) . . ?
C36 C37 C38 120.4(2) . . ?
C32 C38 C37 121.3(2) . . ?
C32 C38 H38 119.4 . . ?
C37 C38 H38 119.4 . . ?
O10 C39 H39A 109.5 . . ?
O10 C39 H39B 109.5 . . ?
O10 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C36 C40 H40A 109.3 . . ?
C36 C40 H40B 109.3 . . ?
C36 C40 C41 111.60(16) . . ?
H40A C40 H40B 108.0 . . ?
C41 C40 H40A 109.3 . . ?
C41 C40 H40B 109.3 . . ?
C2 C41 C40 121.10(19) . . ?
C2 C41 C42 118.28(18) . . ?
C42 C41 C40 120.60(19) . . ?
C41 C42 H42 119.4 . . ?
C43 C42 C41 121.17(19) . . ?
C43 C42 H42 119.4 . . ?
O5 C43 C4 115.26(17) . . ?
O5 C43 C42 124.12(18) . . ?
C42 C43 C4 120.61(19) . . ?
O5 C44 H44A 109.5 . . ?
O5 C44 H44B 109.5 . . ?
O5 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O7 C45 C6 116.32(17) . . ?
O7 C45 C46 123.68(18) . . ?
C46 C45 C6 120.00(18) . . ?
C9 C46 C45 121.51(18) . . ?
C9 C46 H46 119.2 . . ?
C45 C46 H46 119.2 . . ?
O6 C47 H47A 109.5 . . ?
O6 C47 H47B 109.5 . . ?
O6 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
O7 C48 H48A 109.5 . . ?
O7 C48 H48B 109.5 . . ?
O7 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O8 C49 C30 116.20(18) . . ?
O8 C49 C50 123.31(19) . . ?
C50 C49 C30 120.5(2) . . ?
C27 C50 C49 121.6(2) . . ?
C27 C50 H50 119.2 . . ?
C49 C50 H50 119.2 . . ?
O8 C51 H51A 109.5 . . ?
O8 C51 H51B 109.5 . . ?
O8 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
O9 C52 H52A 109.5 . . ?
O9 C52 H52B 109.5 . . ?
O9 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C24 C53 C25 121.25(18) . . ?
C24 C53 H53 119.4 . . ?
C25 C53 H53 119.4 . . ?
C18 C54 H54 120.6 . . ?
C18 C54 C55 118.8(3) . . ?
C55 C54 H54 120.6 . . ?
C15 C55 Cl1 118.78(18) . . ?
C54 C55 Cl1 118.6(2) . . ?
C54 C55 C15 122.6(2) . . ?
C22 C56 H56 119.2 . . ?
C57 C56 C22 121.5(2) . . ?
C57 C56 H56 119.2 . . ?
C19 C57 H57 119.9 . . ?
C56 C57 C19 120.2(2) . . ?
C56 C57 H57 119.9 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C59 C58 H58A 109.5 . . ?
C59 C58 H58B 109.5 . . ?
C59 C58 H58C 109.5 . . ?
C58 C59 H59A 105.9 . . ?
C58 C59 H59B 105.9 . . ?
H59A C59 H59B 106.2 . . ?
C60 C59 C58 125.8(5) . . ?
C60 C59 H59A 105.9 . . ?
C60 C59 H59B 105.9 . . ?
C59 C60 H60A 105.7 . . ?
C59 C60 H60B 105.7 . . ?
C59 C60 C61 126.3(5) . . ?
H60A C60 H60B 106.2 . . ?
C61 C60 H60A 105.7 . . ?
C61 C60 H60B 105.7 . . ?
C60 C61 H61A 105.0 . . ?
C60 C61 H61B 105.0 . . ?
H61A C61 H61B 105.9 . . ?
C62 C61 C60 129.0(5) . . ?
C62 C61 H61A 105.0 . . ?
C62 C61 H61B 105.0 . . ?
C61 C62 H62A 105.9 . . ?
C61 C62 H62B 105.9 . . ?
H62A C62 H62B 106.2 . . ?
C63 C62 C61 125.7(7) . . ?
C63 C62 H62A 105.9 . . ?
C63 C62 H62B 105.9 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cl2 C21 C22 C23 -0.1(3) . . . . ?
Cl2 C21 C22 C56 -179.95(15) . . . . ?
O1 C2 C3 C4 178.79(18) . . . . ?
O1 C2 C41 C40 -1.4(3) . . . . ?
O1 C2 C41 C42 -179.44(17) . . . . ?
O2 C13 C25 C26 -3.2(3) . . . . ?
O2 C13 C25 C53 178.84(16) . . . . ?
O2 C14 C15 C16 -1.2(3) . . . . ?
O2 C14 C15 C55 179.91(18) . . . . ?
O3 C24 C53 C25 179.79(17) . . . . ?
O4 C33 C35 C36 178.93(18) . . . . ?
O6 C8 C9 C10 -0.4(3) . . . . ?
O6 C8 C9 C46 -178.33(16) . . . . ?
O7 C45 C46 C9 177.28(17) . . . . ?
O8 C49 C50 C27 178.18(19) . . . . ?
O10 C37 C38 C32 177.33(18) . . . . ?
O9 C28 C29 C30 -179.64(19) . . . . ?
C1 O1 C2 C3 27.2(3) . . . . ?
C1 O1 C2 C41 -154.5(2) . . . . ?
C2 C3 C4 C5 -177.94(17) . . . . ?
C2 C3 C4 C43 0.1(3) . . . . ?
C2 C41 C42 C43 1.0(3) . . . . ?
C3 C2 C41 C40 176.92(18) . . . . ?
C3 C2 C41 C42 -1.2(3) . . . . ?
C3 C4 C5 C6 97.2(2) . . . . ?
C3 C4 C43 O5 178.38(16) . . . . ?
C3 C4 C43 C42 -0.3(3) . . . . ?
C4 C5 C6 C7 89.2(2) . . . . ?
C4 C5 C6 C45 -88.9(2) . . . . ?
C5 C4 C43 O5 -3.5(3) . . . . ?
C5 C4 C43 C42 177.74(17) . . . . ?
C5 C6 C7 C8 -176.93(17) . . . . ?
C5 C6 C45 O7 -0.3(3) . . . . ?
C5 C6 C45 C46 179.21(17) . . . . ?
C6 C7 C8 O6 177.17(17) . . . . ?
C6 C7 C8 C9 -2.4(3) . . . . ?
C6 C45 C46 C9 -2.2(3) . . . . ?
C7 C6 C45 O7 -178.44(16) . . . . ?
C7 C6 C45 C46 1.1(3) . . . . ?
C7 C8 C9 C10 179.18(17) . . . . ?
C7 C8 C9 C46 1.3(3) . . . . ?
C8 C9 C10 C11 -91.2(2) . . . . ?
C8 C9 C46 C45 1.0(3) . . . . ?
C9 C10 C11 C12 85.6(2) . . . . ?
C9 C10 C11 C24 -92.1(2) . . . . ?
C10 C9 C46 C45 -176.92(17) . . . . ?
C10 C11 C12 C13 -176.43(17) . . . . ?
C10 C11 C24 O3 -3.6(3) . . . . ?
C10 C11 C24 C53 177.38(17) . . . . ?
C11 C12 C13 O2 179.61(17) . . . . ?
C11 C12 C13 C25 -0.8(3) . . . . ?
C11 C24 C53 C25 -1.2(3) . . . . ?
C12 C11 C24 O3 178.67(16) . . . . ?
C12 C11 C24 C53 -0.4(3) . . . . ?
C12 C13 C25 C26 177.18(18) . . . . ?
C12 C13 C25 C53 -0.8(3) . . . . ?
C13 O2 C14 C15 178.13(15) . . . . ?
C13 C25 C26 C27 -87.9(2) . . . . ?
C13 C25 C53 C24 1.8(3) . . . . ?
C14 O2 C13 C12 1.6(3) . . . . ?
C14 O2 C13 C25 -178.05(16) . . . . ?
C14 C15 C16 C17 179.2(2) . . . . ?
C14 C15 C55 Cl1 1.3(3) . . . . ?
C14 C15 C55 C54 -179.4(2) . . . . ?
C15 C16 C17 C18 1.0(4) . . . . ?
C16 C15 C55 Cl1 -177.61(16) . . . . ?
C16 C15 C55 C54 1.7(3) . . . . ?
C16 C17 C18 C54 0.3(4) . . . . ?
C17 C18 C54 C55 -0.6(4) . . . . ?
C18 C54 C55 Cl1 178.9(2) . . . . ?
C18 C54 C55 C15 -0.4(4) . . . . ?
C19 C20 C21 Cl2 -179.68(16) . . . . ?
C19 C20 C21 C22 -0.5(3) . . . . ?
C20 C19 C57 C56 -0.2(3) . . . . ?
C20 C21 C22 C23 -179.21(18) . . . . ?
C20 C21 C22 C56 0.9(3) . . . . ?
C21 C22 C23 O3 167.07(17) . . . . ?
C21 C22 C56 C57 -0.9(3) . . . . ?
C22 C56 C57 C19 0.6(3) . . . . ?
C23 O3 C24 C11 146.72(17) . . . . ?
C23 O3 C24 C53 -34.2(3) . . . . ?
C23 C22 C56 C57 179.20(19) . . . . ?
C24 O3 C23 C22 -164.22(16) . . . . ?
C24 C11 C12 C13 1.4(3) . . . . ?
C25 C26 C27 C28 -82.3(2) . . . . ?
C25 C26 C27 C50 95.8(2) . . . . ?
C26 C25 C53 C24 -176.19(18) . . . . ?
C26 C27 C28 O9 -2.8(3) . . . . ?
C26 C27 C28 C29 178.76(18) . . . . ?
C26 C27 C50 C49 -177.75(18) . . . . ?
C27 C28 C29 C30 -1.4(3) . . . . ?
C28 C27 C50 C49 0.5(3) . . . . ?
C28 C29 C30 C31 -176.77(18) . . . . ?
C28 C29 C30 C49 1.1(3) . . . . ?
C29 C30 C31 C32 89.1(2) . . . . ?
C29 C30 C49 O8 -179.03(17) . . . . ?
C29 C30 C49 C50 0.0(3) . . . . ?
C30 C31 C32 C33 -89.1(2) . . . . ?
C30 C31 C32 C38 89.3(2) . . . . ?
C30 C49 C50 C27 -0.7(3) . . . . ?
C31 C30 C49 O8 -1.2(3) . . . . ?
C31 C30 C49 C50 177.79(18) . . . . ?
C31 C32 C33 O4 -1.1(3) . . . . ?
C31 C32 C33 C35 179.08(17) . . . . ?
C31 C32 C38 C37 -177.72(18) . . . . ?
C32 C33 C35 C36 -1.3(3) . . . . ?
C33 C32 C38 C37 0.8(3) . . . . ?
C33 C35 C36 C37 0.5(3) . . . . ?
C33 C35 C36 C40 -176.76(18) . . . . ?
C34 O4 C33 C32 -174.59(19) . . . . ?
C34 O4 C33 C35 5.2(3) . . . . ?
C35 C36 C37 O10 -178.09(17) . . . . ?
C35 C36 C37 C38 0.8(3) . . . . ?
C35 C36 C40 C41 81.3(2) . . . . ?
C36 C37 C38 C32 -1.5(3) . . . . ?
C36 C40 C41 C2 -91.2(2) . . . . ?
C36 C40 C41 C42 86.9(2) . . . . ?
C37 C36 C40 C41 -95.9(2) . . . . ?
C38 C32 C33 O4 -179.58(17) . . . . ?
C38 C32 C33 C35 0.6(3) . . . . ?
C39 O10 C37 C36 -167.5(2) . . . . ?
C39 O10 C37 C38 13.6(3) . . . . ?
C40 C36 C37 O10 -0.8(3) . . . . ?
C40 C36 C37 C38 178.09(17) . . . . ?
C40 C41 C42 C43 -177.12(17) . . . . ?
C41 C2 C3 C4 0.6(3) . . . . ?
C41 C42 C43 O5 -178.83(17) . . . . ?
C41 C42 C43 C4 -0.2(3) . . . . ?
C43 C4 C5 C6 -80.8(2) . . . . ?
C44 O5 C43 C4 172.20(18) . . . . ?
C44 O5 C43 C42 -9.1(3) . . . . ?
C45 C6 C7 C8 1.2(3) . . . . ?
C46 C9 C10 C11 86.7(2) . . . . ?
C47 O6 C8 C7 -0.4(3) . . . . ?
C47 O6 C8 C9 179.2(2) . . . . ?
C48 O7 C45 C6 179.02(17) . . . . ?
C48 O7 C45 C46 -0.5(3) . . . . ?
C49 C30 C31 C32 -88.7(2) . . . . ?
C50 C27 C28 O9 178.99(18) . . . . ?
C50 C27 C28 C29 0.6(3) . . . . ?
C51 O8 C49 C30 -176.4(2) . . . . ?
C51 O8 C49 C50 4.7(3) . . . . ?
C52 O9 C28 C27 165.29(19) . . . . ?
C52 O9 C28 C29 -16.4(3) . . . . ?
C53 C25 C26 C27 90.0(2) . . . . ?
C55 C15 C16 C17 -1.9(3) . . . . ?
C56 C22 C23 O3 -13.1(3) . . . . ?
C57 C19 C20 C21 0.1(3) . . . . ?
C58 C59 C60 C61 179.2(5) . . . . ?
C59 C60 C61 C62 177.4(6) . . . . ?
C60 C61 C62 C63 -179.6(6) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 291.9 52.7 '1 n-hexane'
2 0.000 0.500 0.000 291.9 52.7 '1 n-hexane'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
