# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_JSM21-01-1801-2
_database_code_depnum_ccdc_archive 'CCDC 2083001'
loop_
_audit_author_name
_audit_author_address
'Jamie Hicks'
;Australian National University
Australia
;
_audit_update_record             
;
2021-05-11 deposited with the CCDC.	2021-06-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C59 H72 F2 Mg N2 O, 1.5(C6 H5 F)'
_chemical_formula_sum            'C68 H79.50 F3.50 Mg N2 O'
_chemical_formula_weight         1031.64

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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                   24.1012(14)
_cell_length_b                   19.7730(11)
_cell_length_c                   26.1381(16)
_cell_angle_alpha                90
_cell_angle_beta                 104.791(6)
_cell_angle_gamma                90
_cell_volume                     12043.4(13)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    11048
_cell_measurement_theta_min      3.6540
_cell_measurement_theta_max      72.8260

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.138
_exptl_crystal_F_000             4424
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    0.083
_shelx_estimated_absorpt_T_min   0.988
_shelx_estimated_absorpt_T_max   0.993
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.93477
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 8.1297
_diffrn_reflns_number            44507
_diffrn_reflns_av_unetI/netI     0.0659
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.625
_diffrn_reflns_theta_max         26.288
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             23638
_reflns_number_gt                15707
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
w=1/[σ²(Fo²)+(0.1771P)²+6.5105P] where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         23638
_refine_ls_number_parameters     1498
_refine_ls_number_restraints     455
_refine_ls_R_factor_all          0.1364
_refine_ls_R_factor_gt           0.1072
_refine_ls_wR_factor_ref         0.3348
_refine_ls_wR_factor_gt          0.3045
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
Mg1 Mg 0.03959(5) 0.78787(6) 0.26499(4) 0.0432(3) Uani 1 1 d . . . . .
F1 F -0.03718(10) 0.73341(12) 0.23834(10) 0.0600(5) Uani 1 1 d . . . . .
O1 O 0.10988(10) 0.85082(11) 0.28777(9) 0.0418(5) Uani 1 1 d . . . . .
N1 N 0.03330(12) 0.81714(15) 0.33712(11) 0.0449(6) Uani 1 1 d . . . . .
C1 C 0.11286(14) 0.88700(17) 0.33452(12) 0.0422(6) Uani 1 1 d . . . . .
Mg2 Mg 0.46364(5) 0.64400(6) 0.23998(4) 0.0444(3) Uani 1 1 d . . . . .
F2 F 0.07813(10) 0.69368(11) 0.28227(10) 0.0583(5) Uani 1 1 d . . . . .
O2 O 0.39132(10) 0.58536(11) 0.21616(9) 0.0439(5) Uani 1 1 d . . . . .
N2 N 0.05045(13) 0.81694(15) 0.19425(11) 0.0455(6) Uani 1 1 d . . . . .
C2 C 0.07182(14) 0.86681(16) 0.36102(13) 0.0428(7) Uani 1 1 d . . . . .
F3 F 0.54068(10) 0.69667(13) 0.26552(10) 0.0622(6) Uani 1 1 d . . . . .
N3 N 0.45169(14) 0.61475(18) 0.31018(12) 0.0536(7) Uani 1 1 d . . . . .
C3 C 0.07412(15) 0.90061(18) 0.40888(13) 0.0467(7) Uani 1 1 d . . . . .
H3 H 0.048449 0.887845 0.429369 0.056 Uiso 1 1 calc R U . . .
F4 F 0.42324(10) 0.73707(11) 0.22417(11) 0.0639(6) Uani 1 1 d . . . . .
N4 N 0.47148(12) 0.61341(15) 0.16906(11) 0.0442(6) Uani 1 1 d . . . . .
C4 C 0.11356(16) 0.95269(17) 0.42679(13) 0.0474(7) Uani 1 1 d . . . . .
F5 F 0.6788(3) 0.7380(4) 0.3130(3) 0.148(2) Uiso 0.75 1 d D U P A 1
C5 C 0.15143(16) 0.97140(18) 0.39714(14) 0.0479(7) Uani 1 1 d . . . . .
H5 H 0.177752 1.007217 0.409363 0.057 Uiso 1 1 calc R U . . .
F6 F 0.7507(4) 0.7535(5) 0.5871(3) 0.161(5) Uiso 0.529(11) 1 d D U P B 1
C6 C 0.15173(15) 0.93846(17) 0.34926(13) 0.0446(7) Uani 1 1 d . . . . .
F7 F 0.2580(5) 0.6564(7) 0.0618(4) 0.221(5) Uiso 0.554(11) 1 d D U P C 1
C7 C 0.19210(16) 0.95598(19) 0.31448(14) 0.0498(8) Uani 1 1 d . . . . .
C8 C 0.16198(15) 0.93891(17) 0.25633(14) 0.0452(7) Uani 1 1 d . . . . .
C9 C 0.17252(16) 0.97208(18) 0.21217(14) 0.0482(7) Uani 1 1 d . . . . .
H9 H 0.198732 1.008858 0.217352 0.058 Uiso 1 1 calc R U . . .
C10 C 0.14492(17) 0.95166(18) 0.16065(15) 0.0503(8) Uani 1 1 d . . . . .
C11 C 0.10493(16) 0.89899(18) 0.15307(13) 0.0483(7) Uani 1 1 d . . . . .
H11 H 0.086422 0.885315 0.118022 0.058 Uiso 1 1 calc R U . . .
C12 C 0.09132(15) 0.86562(17) 0.19591(14) 0.0448(7) Uani 1 1 d . . . . .
C13 C 0.12329(15) 0.88707(16) 0.24631(13) 0.0424(7) Uani 1 1 d . . . . .
C14 C 0.15548(19) 0.9880(2) 0.11168(15) 0.0640(10) Uani 1 1 d D U . . .
C15 C 0.1208(5) 1.0539(4) 0.1044(4) 0.078(2) Uani 0.485(9) 1 d D U P D 1
H15A H 0.129306 1.078842 0.137893 0.116 Uiso 0.485(9) 1 calc R U P D 1
H15B H 0.079758 1.043404 0.093385 0.116 Uiso 0.485(9) 1 calc R U P D 1
H15C H 0.131267 1.081668 0.077191 0.116 Uiso 0.485(9) 1 calc R U P D 1
C16 C 0.2196(3) 1.0065(6) 0.1207(4) 0.079(2) Uani 0.485(9) 1 d D U P D 1
H16A H 0.242343 0.964952 0.123195 0.118 Uiso 0.485(9) 1 calc R U P D 1
H16B H 0.232310 1.032272 0.153622 0.118 Uiso 0.485(9) 1 calc R U P D 1
H16C H 0.224741 1.033836 0.090999 0.118 Uiso 0.485(9) 1 calc R U P D 1
C17 C 0.1373(5) 0.9459(5) 0.0611(3) 0.082(2) Uani 0.485(9) 1 d D U P D 1
H17A H 0.152770 0.966386 0.033520 0.123 Uiso 0.485(9) 1 calc R U P D 1
H17B H 0.095332 0.944631 0.049251 0.123 Uiso 0.485(9) 1 calc R U P D 1
H17C H 0.152181 0.899825 0.068211 0.123 Uiso 0.485(9) 1 calc R U P D 1
C18 C 0.24616(16) 0.9112(3) 0.33149(17) 0.0623(10) Uani 1 1 d . . . . .
H18A H 0.264841 0.919289 0.368921 0.093 Uiso 1 1 calc R U . . .
H18B H 0.272812 0.922491 0.310034 0.093 Uiso 1 1 calc R U . . .
H18C H 0.235165 0.863521 0.326314 0.093 Uiso 1 1 calc R U . . .
C19 C 0.2089(2) 1.0305(2) 0.32026(17) 0.0660(11) Uani 1 1 d . . . . .
H19A H 0.174299 1.058527 0.309659 0.099 Uiso 1 1 calc R U . . .
H19B H 0.234519 1.040829 0.297623 0.099 Uiso 1 1 calc R U . . .
H19C H 0.228599 1.040052 0.357224 0.099 Uiso 1 1 calc R U . . .
C20 C 0.11319(17) 0.98979(18) 0.47835(14) 0.0571(9) Uani 1 1 d D U . . .
C21 C 0.0825(5) 0.9477(5) 0.5129(4) 0.081(2) Uani 0.620(14) 1 d D U P E 1
H21A H 0.086021 0.970764 0.546802 0.122 Uiso 0.620(14) 1 calc R U P E 1
H21B H 0.100211 0.902863 0.519319 0.122 Uiso 0.620(14) 1 calc R U P E 1
H21C H 0.041818 0.942895 0.494549 0.122 Uiso 0.620(14) 1 calc R U P E 1
C22 C 0.0815(4) 1.0560(3) 0.4646(4) 0.065(2) Uani 0.620(14) 1 d D U P E 1
H22A H 0.078465 1.078612 0.497169 0.097 Uiso 0.620(14) 1 calc R U P E 1
H22B H 0.042923 1.047244 0.442095 0.097 Uiso 0.620(14) 1 calc R U P E 1
H22C H 0.102471 1.085125 0.445668 0.097 Uiso 0.620(14) 1 calc R U P E 1
C23 C 0.1750(3) 1.0029(6) 0.5107(4) 0.080(2) Uani 0.620(14) 1 d D U P E 1
H23A H 0.194812 1.031116 0.490121 0.120 Uiso 0.620(14) 1 calc R U P E 1
H23B H 0.195260 0.959696 0.519026 0.120 Uiso 0.620(14) 1 calc R U P E 1
H23C H 0.174407 1.026190 0.543660 0.120 Uiso 0.620(14) 1 calc R U P E 1
C24 C -0.00734(15) 0.79338(18) 0.36417(14) 0.0459(7) Uani 1 1 d . . . . .
C25 C 0.00599(16) 0.73813(19) 0.39920(14) 0.0487(7) Uani 1 1 d . . . . .
C26 C -0.03717(18) 0.7107(2) 0.42008(15) 0.0576(9) Uani 1 1 d . . . . .
H26 H -0.028491 0.673193 0.443443 0.069 Uiso 1 1 calc R U . . .
C27 C -0.09180(18) 0.7370(3) 0.40752(17) 0.0669(11) Uani 1 1 d . . . . .
H27 H -0.120786 0.716883 0.421234 0.080 Uiso 1 1 calc R U . . .
C28 C -0.10427(18) 0.7929(3) 0.37479(18) 0.0640(10) Uani 1 1 d . . . . .
H28 H -0.141747 0.811765 0.366900 0.077 Uiso 1 1 calc R U . . .
C29 C -0.06261(17) 0.8220(2) 0.35317(16) 0.0548(8) Uani 1 1 d . . . . .
C30 C -0.0773(2) 0.8841(3) 0.3185(2) 0.0696(12) Uani 1 1 d . . . . .
H30 H -0.043346 0.895745 0.304925 0.084 Uiso 1 1 calc R U . . .
C31 C -0.1284(3) 0.8714(3) 0.2710(2) 0.0910(17) Uani 1 1 d . . . . .
H31A H -0.120862 0.831273 0.251817 0.137 Uiso 1 1 calc R U . . .
H31B H -0.133984 0.910699 0.247440 0.137 Uiso 1 1 calc R U . . .
H31C H -0.163036 0.864010 0.283383 0.137 Uiso 1 1 calc R U . . .
C32 C -0.0901(3) 0.9450(3) 0.3511(3) 0.0992(19) Uani 1 1 d . . . . .
H32A H -0.124338 0.935445 0.363535 0.149 Uiso 1 1 calc R U . . .
H32B H -0.096698 0.985554 0.328756 0.149 Uiso 1 1 calc R U . . .
H32C H -0.057277 0.952643 0.381552 0.149 Uiso 1 1 calc R U . . .
C33 C 0.06578(18) 0.7089(2) 0.41620(16) 0.0553(8) Uani 1 1 d . . . . .
H33 H 0.089323 0.730544 0.394283 0.066 Uiso 1 1 calc R U . . .
C34 C 0.0683(2) 0.6324(2) 0.4088(2) 0.0700(11) Uani 1 1 d . . . . .
H34A H 0.046689 0.609776 0.430970 0.105 Uiso 1 1 calc R U . . .
H34B H 0.108345 0.617383 0.419139 0.105 Uiso 1 1 calc R U . . .
H34C H 0.051420 0.621018 0.371598 0.105 Uiso 1 1 calc R U . . .
C35 C 0.09284(19) 0.7270(2) 0.47408(17) 0.0644(10) Uani 1 1 d . . . . .
H35A H 0.094122 0.776245 0.478129 0.097 Uiso 1 1 calc R U . . .
H35B H 0.131914 0.708730 0.484812 0.097 Uiso 1 1 calc R U . . .
H35C H 0.069840 0.707484 0.496377 0.097 Uiso 1 1 calc R U . . .
C36 C 0.02145(16) 0.79067(18) 0.14344(14) 0.0474(7) Uani 1 1 d . . . . .
C37 C -0.03396(19) 0.8134(2) 0.11797(16) 0.0598(9) Uani 1 1 d . . . . .
C38 C -0.06274(19) 0.7832(2) 0.07057(18) 0.0653(10) Uani 1 1 d . . . . .
H38 H -0.100405 0.797837 0.053324 0.078 Uiso 1 1 calc R U . . .
C39 C -0.03749(19) 0.7320(2) 0.04802(16) 0.0592(9) Uani 1 1 d . . . . .
H39 H -0.057475 0.712299 0.015380 0.071 Uiso 1 1 calc R U . . .
C40 C 0.01624(18) 0.7104(2) 0.07311(15) 0.0538(8) Uani 1 1 d . . . . .
H40 H 0.033109 0.674908 0.057743 0.065 Uiso 1 1 calc R U . . .
C41 C 0.04702(16) 0.73866(18) 0.12039(14) 0.0481(7) Uani 1 1 d . . . . .
C42 C 0.10718(17) 0.7126(2) 0.14580(14) 0.0536(8) Uani 1 1 d . . . . .
H42 H 0.121927 0.736902 0.180120 0.064 Uiso 1 1 calc R U . . .
C43 C 0.14798(18) 0.7271(3) 0.11092(18) 0.0650(10) Uani 1 1 d . . . . .
H43A H 0.133181 0.705821 0.076238 0.097 Uiso 1 1 calc R U . . .
H43B H 0.186020 0.708679 0.127726 0.097 Uiso 1 1 calc R U . . .
H43C H 0.150880 0.776050 0.106427 0.097 Uiso 1 1 calc R U . . .
C44 C 0.1074(2) 0.6374(2) 0.15747(17) 0.0655(10) Uani 1 1 d . . . . .
H44A H 0.078081 0.627424 0.176378 0.098 Uiso 1 1 calc R U . . .
H44B H 0.145195 0.624239 0.179417 0.098 Uiso 1 1 calc R U . . .
H44C H 0.099026 0.612060 0.124170 0.098 Uiso 1 1 calc R U . . .
C45 C -0.0624(2) 0.8703(3) 0.1403(2) 0.0795(14) Uani 1 1 d . . . . .
H45 H -0.044003 0.873045 0.179116 0.095 Uiso 1 1 calc R U . . .
C46 C -0.1264(3) 0.8598(4) 0.1332(3) 0.100(2) Uani 1 1 d . . . . .
H46A H -0.145210 0.853773 0.095503 0.150 Uiso 1 1 calc R U . . .
H46B H -0.142713 0.899404 0.146609 0.150 Uiso 1 1 calc R U . . .
H46C H -0.132662 0.819499 0.152782 0.150 Uiso 1 1 calc R U . . .
C47 C -0.0522(3) 0.9364(3) 0.1161(4) 0.133(3) Uani 1 1 d . . . . .
H47A H -0.011185 0.941441 0.118432 0.200 Uiso 1 1 calc R U . . .
H47B H -0.064955 0.973587 0.135089 0.200 Uiso 1 1 calc R U . . .
H47C H -0.073852 0.937350 0.078826 0.200 Uiso 1 1 calc R U . . .
C48 C -0.04084(16) 0.6631(2) 0.23580(16) 0.0548(9) Uani 1 1 d . . . . .
C49 C -0.04548(18) 0.6295(2) 0.28080(16) 0.0609(10) Uani 1 1 d . . . . .
H49 H -0.049371 0.653360 0.311247 0.073 Uiso 1 1 calc R U . . .
C50 C -0.0442(2) 0.5595(3) 0.27963(19) 0.0680(11) Uani 1 1 d . . . . .
H50 H -0.047380 0.534486 0.309776 0.082 Uiso 1 1 calc R U . . .
C51 C -0.0384(2) 0.5257(2) 0.2349(2) 0.0716(12) Uani 1 1 d . . . . .
H51 H -0.036560 0.477662 0.234792 0.086 Uiso 1 1 calc R U . . .
C52 C -0.0353(2) 0.5616(3) 0.19039(19) 0.0712(12) Uani 1 1 d . . . . .
H52 H -0.032068 0.537934 0.159619 0.085 Uiso 1 1 calc R U . . .
C53 C -0.03671(19) 0.6328(2) 0.19006(17) 0.0623(10) Uani 1 1 d . . . . .
H53 H -0.034925 0.658265 0.159702 0.075 Uiso 1 1 calc R U . . .
C54 C 0.13094(16) 0.66269(19) 0.29202(14) 0.0501(8) Uani 1 1 d . . . . .
C55 C 0.1313(2) 0.5937(2) 0.29271(18) 0.0638(10) Uani 1 1 d . . . . .
H55 H 0.096860 0.568325 0.287625 0.077 Uiso 1 1 calc R U . . .
C56 C 0.1841(3) 0.5624(2) 0.3011(2) 0.0771(13) Uani 1 1 d . . . . .
H56 H 0.186383 0.514480 0.301904 0.093 Uiso 1 1 calc R U . . .
C57 C 0.2331(2) 0.6000(3) 0.3083(2) 0.0805(14) Uani 1 1 d . . . . .
H57 H 0.269207 0.577894 0.314982 0.097 Uiso 1 1 calc R U . . .
C58 C 0.2305(2) 0.6680(3) 0.3061(2) 0.0795(14) Uani 1 1 d . . . . .
H58 H 0.264899 0.693294 0.310098 0.095 Uiso 1 1 calc R U . . .
C59 C 0.17891(19) 0.7016(2) 0.2981(2) 0.0671(11) Uani 1 1 d . . . . .
H59 H 0.176834 0.749586 0.296869 0.081 Uiso 1 1 calc R U . . .
C60 C 0.37657(15) 0.54940(17) 0.25694(14) 0.0468(7) Uani 1 1 d . . . . .
C61 C 0.40965(16) 0.56773(19) 0.30762(14) 0.0508(8) Uani 1 1 d . . . . .
C62 C 0.3957(2) 0.5327(2) 0.34940(16) 0.0608(10) Uani 1 1 d . . . . .
H62 H 0.415441 0.543760 0.384722 0.073 Uiso 1 1 calc R U . . .
C63 C 0.3542(2) 0.4828(2) 0.34096(17) 0.0618(10) Uani 1 1 d . . . . .
C64 C 0.32533(19) 0.4652(2) 0.28946(18) 0.0594(9) Uani 1 1 d . . . . .
H64 H 0.297925 0.429611 0.283840 0.071 Uiso 1 1 calc R U . . .
C65 C 0.33601(16) 0.49912(19) 0.24549(16) 0.0516(8) Uani 1 1 d . . . . .
C66 C 0.30509(17) 0.4862(2) 0.18722(16) 0.0548(9) Uani 1 1 d . . . . .
C67 C 0.34704(16) 0.50020(19) 0.15322(15) 0.0512(8) Uani 1 1 d . . . . .
C68 C 0.34664(17) 0.4673(2) 0.10584(17) 0.0566(9) Uani 1 1 d . . . . .
H68 H 0.318613 0.433442 0.092815 0.068 Uiso 1 1 calc R U . . .
C69 C 0.38629(18) 0.4830(2) 0.07738(16) 0.0573(9) Uani 1 1 d . . . . .
C70 C 0.42857(16) 0.5317(2) 0.09667(15) 0.0546(8) Uani 1 1 d . . . . .
H70 H 0.456151 0.541397 0.077417 0.066 Uiso 1 1 calc R U . . .
C71 C 0.43094(15) 0.56661(18) 0.14402(14) 0.0467(7) Uani 1 1 d . . . . .
C72 C 0.38800(15) 0.54986(17) 0.16902(13) 0.0445(7) Uani 1 1 d . . . . .
C73 C 0.38613(19) 0.4452(3) 0.02588(18) 0.0762(12) Uani 1 1 d D U . . .
C74 C 0.3272(3) 0.4522(6) -0.0137(3) 0.092(2) Uani 0.519(6) 1 d D U P F 1
H74A H 0.324573 0.496395 -0.031082 0.138 Uiso 0.519(6) 1 calc R U P F 1
H74B H 0.297023 0.448365 0.005156 0.138 Uiso 0.519(6) 1 calc R U P F 1
H74C H 0.322481 0.416321 -0.040290 0.138 Uiso 0.519(6) 1 calc R U P F 1
C75 C 0.3931(5) 0.3676(4) 0.0401(4) 0.099(3) Uani 0.519(6) 1 d D U P F 1
H75A H 0.388078 0.341143 0.007540 0.149 Uiso 0.519(6) 1 calc R U P F 1
H75B H 0.364074 0.354155 0.058403 0.149 Uiso 0.519(6) 1 calc R U P F 1
H75C H 0.431462 0.359416 0.063157 0.149 Uiso 0.519(6) 1 calc R U P F 1
C76 C 0.4336(3) 0.4642(5) 0.0009(4) 0.087(2) Uani 0.519(6) 1 d D U P F 1
H76A H 0.435505 0.431146 -0.026558 0.131 Uiso 0.519(6) 1 calc R U P F 1
H76B H 0.470246 0.464634 0.027962 0.131 Uiso 0.519(6) 1 calc R U P F 1
H76C H 0.426140 0.509244 -0.015033 0.131 Uiso 0.519(6) 1 calc R U P F 1
C77 C 0.25444(17) 0.5370(3) 0.17135(17) 0.0626(10) Uani 1 1 d . . . . .
H77A H 0.269266 0.583292 0.176585 0.094 Uiso 1 1 calc R U . . .
H77B H 0.227687 0.529321 0.193398 0.094 Uiso 1 1 calc R U . . .
H77C H 0.234400 0.530348 0.134051 0.094 Uiso 1 1 calc R U . . .
C78 C 0.2820(2) 0.4138(3) 0.1790(2) 0.0739(13) Uani 1 1 d . . . . .
H78A H 0.262772 0.406816 0.141590 0.111 Uiso 1 1 calc R U . . .
H78B H 0.254546 0.406442 0.200439 0.111 Uiso 1 1 calc R U . . .
H78C H 0.313878 0.381766 0.189865 0.111 Uiso 1 1 calc R U . . .
C79 C 0.3426(2) 0.4438(2) 0.38872(19) 0.0809(13) Uani 1 1 d D U . . .
C80 C 0.3608(5) 0.4840(5) 0.4407(3) 0.094(2) Uani 0.671(13) 1 d D U P G 1
H80A H 0.345037 0.462390 0.467690 0.141 Uiso 0.671(13) 1 calc R U P G 1
H80B H 0.346176 0.530399 0.434781 0.141 Uiso 0.671(13) 1 calc R U P G 1
H80C H 0.402772 0.484989 0.452872 0.141 Uiso 0.671(13) 1 calc R U P G 1
C81 C 0.2784(3) 0.4259(5) 0.3788(4) 0.089(2) Uani 0.671(13) 1 d D U P G 1
H81A H 0.267201 0.395635 0.348245 0.133 Uiso 0.671(13) 1 calc R U P G 1
H81B H 0.255505 0.467419 0.371779 0.133 Uiso 0.671(13) 1 calc R U P G 1
H81C H 0.271846 0.403404 0.410141 0.133 Uiso 0.671(13) 1 calc R U P G 1
C82 C 0.3770(4) 0.3775(4) 0.3953(4) 0.084(2) Uani 0.671(13) 1 d D U P G 1
H82A H 0.366810 0.349657 0.422593 0.127 Uiso 0.671(13) 1 calc R U P G 1
H82B H 0.418122 0.387771 0.405955 0.127 Uiso 0.671(13) 1 calc R U P G 1
H82C H 0.367974 0.352878 0.361699 0.127 Uiso 0.671(13) 1 calc R U P G 1
C83 C 0.48381(18) 0.6377(2) 0.36125(15) 0.0560(9) Uani 1 1 d . . . . .
C84 C 0.5391(2) 0.6104(3) 0.38420(18) 0.0789(14) Uani 1 1 d . . . . .
C85 C 0.5723(2) 0.6385(4) 0.4306(2) 0.0922(19) Uani 1 1 d . . . . .
H85 H 0.609426 0.620720 0.445826 0.111 Uiso 1 1 calc R U . . .
C86 C 0.5524(2) 0.6916(3) 0.45488(18) 0.0787(14) Uani 1 1 d . . . . .
H86 H 0.575688 0.709837 0.486816 0.094 Uiso 1 1 calc R U . . .
C87 C 0.4989(2) 0.7185(3) 0.43308(18) 0.0732(12) Uani 1 1 d . . . . .
H87 H 0.485722 0.755507 0.449915 0.088 Uiso 1 1 calc R U . . .
C88 C 0.46407(19) 0.6921(3) 0.38699(16) 0.0637(10) Uani 1 1 d . . . . .
C89 C 0.4026(2) 0.7182(4) 0.3662(2) 0.094(2) Uani 1 1 d . . . . .
H89 H 0.385788 0.696528 0.331029 0.113 Uiso 1 1 calc R U . . .
C90 C 0.4018(3) 0.7936(4) 0.3583(3) 0.107(2) Uani 1 1 d . . . . .
H90A H 0.361987 0.809461 0.347326 0.161 Uiso 1 1 calc R U . . .
H90B H 0.421415 0.804855 0.330828 0.161 Uiso 1 1 calc R U . . .
H90C H 0.421501 0.815683 0.391524 0.161 Uiso 1 1 calc R U . . .
C91 C 0.3651(2) 0.6985(4) 0.4036(3) 0.109(2) Uani 1 1 d . . . . .
H91A H 0.382880 0.715561 0.439212 0.163 Uiso 1 1 calc R U . . .
H91B H 0.361895 0.649190 0.404646 0.163 Uiso 1 1 calc R U . . .
H91C H 0.326860 0.718388 0.390673 0.163 Uiso 1 1 calc R U . . .
C92 C 0.5626(3) 0.5512(4) 0.3587(2) 0.105(2) Uani 1 1 d . . . . .
H92 H 0.541873 0.548634 0.320346 0.126 Uiso 1 1 calc R U . . .
C93 C 0.5539(4) 0.4870(4) 0.3851(5) 0.152(4) Uani 1 1 d . . . . .
H93A H 0.561689 0.448639 0.364250 0.228 Uiso 1 1 calc R U . . .
H93B H 0.514187 0.484608 0.387923 0.228 Uiso 1 1 calc R U . . .
H93C H 0.580119 0.485490 0.420565 0.228 Uiso 1 1 calc R U . . .
C94 C 0.6271(4) 0.5581(5) 0.3639(4) 0.147(4) Uani 1 1 d . . . . .
H94A H 0.647928 0.555873 0.401349 0.221 Uiso 1 1 calc R U . . .
H94B H 0.634830 0.601671 0.349154 0.221 Uiso 1 1 calc R U . . .
H94C H 0.639954 0.521327 0.344561 0.221 Uiso 1 1 calc R U . . .
C95 C 0.51195(15) 0.63688(18) 0.14193(14) 0.0468(7) Uani 1 1 d . . . . .
C96 C 0.49703(17) 0.6889(2) 0.10399(15) 0.0541(8) Uani 1 1 d . . . . .
C97 C 0.53934(19) 0.7164(2) 0.08230(16) 0.0592(9) Uani 1 1 d . . . . .
H97 H 0.529310 0.751401 0.056740 0.071 Uiso 1 1 calc R U . . .
C98 C 0.59486(19) 0.6940(2) 0.09696(17) 0.0655(11) Uani 1 1 d . . . . .
H98 H 0.623240 0.714247 0.082513 0.079 Uiso 1 1 calc R U . . .
C99 C 0.60920(18) 0.6420(3) 0.13282(18) 0.0665(11) Uani 1 1 d . . . . .
H99 H 0.647573 0.625753 0.142299 0.080 Uiso 1 1 calc R U . . .
C100 C 0.56851(17) 0.6123(2) 0.15569(17) 0.0586(9) Uani 1 1 d . . . . .
C101 C 0.5858(2) 0.5547(3) 0.1939(2) 0.0757(13) Uani 1 1 d . . . . .
H101 H 0.558070 0.553242 0.216496 0.091 Uiso 1 1 calc R U . . .
C102 C 0.5816(4) 0.4875(3) 0.1648(3) 0.139(4) Uani 1 1 d . . . . .
H10A H 0.614129 0.482990 0.148894 0.209 Uiso 1 1 calc R U . . .
H10B H 0.545657 0.485900 0.136952 0.209 Uiso 1 1 calc R U . . .
H10C H 0.582403 0.450395 0.189807 0.209 Uiso 1 1 calc R U . . .
C103 C 0.6457(3) 0.5624(4) 0.2306(3) 0.112(2) Uani 1 1 d . . . . .
H10D H 0.654095 0.523558 0.254572 0.167 Uiso 1 1 calc R U . . .
H10E H 0.647497 0.604084 0.251219 0.167 Uiso 1 1 calc R U . . .
H10F H 0.673930 0.564546 0.209497 0.167 Uiso 1 1 calc R U . . .
C104 C 0.43623(19) 0.7154(3) 0.08566(17) 0.0651(10) Uani 1 1 d . . . . .
H104 H 0.414023 0.695772 0.109622 0.078 Uiso 1 1 calc R U . . .
C105 C 0.4079(2) 0.6897(4) 0.0289(2) 0.0858(16) Uani 1 1 d . . . . .
H10G H 0.368058 0.705580 0.017935 0.129 Uiso 1 1 calc R U . . .
H10H H 0.408498 0.640177 0.028415 0.129 Uiso 1 1 calc R U . . .
H10I H 0.429143 0.707241 0.004360 0.129 Uiso 1 1 calc R U . . .
C106 C 0.4328(3) 0.7918(3) 0.0895(3) 0.0926(17) Uani 1 1 d . . . . .
H10J H 0.449804 0.805940 0.126130 0.139 Uiso 1 1 calc R U . . .
H10K H 0.392571 0.806031 0.078818 0.139 Uiso 1 1 calc R U . . .
H10L H 0.453913 0.812722 0.066197 0.139 Uiso 1 1 calc R U . . .
C107 C 0.54474(17) 0.7675(2) 0.26568(18) 0.0615(10) Uani 1 1 d . . . . .
C108 C 0.5484(2) 0.7992(3) 0.2201(2) 0.0701(12) Uani 1 1 d . . . . .
H108 H 0.552058 0.773865 0.190251 0.084 Uiso 1 1 calc R U . . .
C109 C 0.5465(2) 0.8691(3) 0.2185(2) 0.0803(14) Uani 1 1 d . . . . .
H109 H 0.548138 0.892430 0.187174 0.096 Uiso 1 1 calc R U . . .
C110 C 0.5422(2) 0.9047(3) 0.2628(3) 0.0876(16) Uani 1 1 d . . . . .
H110 H 0.540594 0.952711 0.261785 0.105 Uiso 1 1 calc R U . . .
C111 C 0.5402(3) 0.8710(3) 0.3086(2) 0.0875(16) Uani 1 1 d . . . . .
H111 H 0.537867 0.895980 0.339040 0.105 Uiso 1 1 calc R U . . .
C112 C 0.5416(2) 0.8009(3) 0.3106(2) 0.0729(12) Uani 1 1 d . . . . .
H112 H 0.540439 0.777091 0.341880 0.087 Uiso 1 1 calc R U . . .
C113 C 0.37094(16) 0.7696(2) 0.21712(15) 0.0529(8) Uani 1 1 d . . . . .
C114 C 0.32412(18) 0.7324(2) 0.22048(18) 0.0605(9) Uani 1 1 d . . . . .
H114 H 0.326902 0.685203 0.227582 0.073 Uiso 1 1 calc R U . . .
C115 C 0.27262(19) 0.7665(3) 0.21307(19) 0.0681(11) Uani 1 1 d . . . . .
H115 H 0.238974 0.742462 0.214674 0.082 Uiso 1 1 calc R U . . .
C116 C 0.2697(2) 0.8341(3) 0.2035(2) 0.0774(13) Uani 1 1 d . . . . .
H116 H 0.233970 0.856813 0.198207 0.093 Uiso 1 1 calc R U . . .
C117 C 0.3173(3) 0.8694(3) 0.2015(2) 0.0847(15) Uani 1 1 d . . . . .
H117 H 0.314486 0.916747 0.195296 0.102 Uiso 1 1 calc R U . . .
C118 C 0.3707(2) 0.8375(2) 0.2084(2) 0.0695(11) Uani 1 1 d . . . . .
H118 H 0.404441 0.861613 0.207103 0.083 Uiso 1 1 calc R U . . .
C119 C 0.7142(2) 0.7291(2) 0.2818(2) 0.0838(18) Uiso 0.75 1 d D U P A 1
C120 C 0.7635(3) 0.6922(3) 0.3023(2) 0.0871(18) Uiso 0.75 1 d D U P A 1
H120 H 0.771308 0.674265 0.337153 0.105 Uiso 0.75 1 calc R U P A 1
C121 C 0.8016(3) 0.6816(3) 0.2711(3) 0.0903(19) Uiso 0.75 1 d D U P A 1
H121 H 0.835656 0.656294 0.284723 0.108 Uiso 0.75 1 calc R U P A 1
C122 C 0.7901(3) 0.7077(3) 0.2204(3) 0.090(2) Uiso 0.75 1 d D U P A 1
H122 H 0.816351 0.700277 0.199340 0.108 Uiso 0.75 1 calc R U P A 1
C123 C 0.7405(3) 0.7447(3) 0.2004(2) 0.0925(19) Uiso 0.75 1 d D U P A 1
H123 H 0.732578 0.762509 0.165486 0.111 Uiso 0.75 1 calc R U P A 1
C124 C 0.7023(3) 0.7556(3) 0.2313(3) 0.0892(19) Uiso 0.75 1 d D U P A 1
H124 H 0.668277 0.781065 0.217776 0.107 Uiso 0.75 1 calc R U P A 1
C125 C 0.7534(3) 0.7590(4) 0.5380(3) 0.093(3) Uiso 0.529(11) 1 d D U P B 1
C126 C 0.7961(3) 0.7980(4) 0.5262(3) 0.092(3) Uiso 0.529(11) 1 d D U P B 1
H126 H 0.823169 0.820485 0.553747 0.110 Uiso 0.529(11) 1 calc R U P B 1
C127 C 0.7996(3) 0.8045(4) 0.4745(3) 0.086(3) Uiso 0.529(11) 1 d D U P B 1
H127 H 0.829045 0.831332 0.466542 0.104 Uiso 0.529(11) 1 calc R U P B 1
C128 C 0.7601(4) 0.7718(4) 0.4343(3) 0.079(3) Uiso 0.529(11) 1 d D U P B 1
H128 H 0.762419 0.776256 0.398686 0.095 Uiso 0.529(11) 1 calc R U P B 1
C129 C 0.7171(4) 0.7325(5) 0.4459(3) 0.088(3) Uiso 0.529(11) 1 d D U P B 1
H129 H 0.690012 0.710050 0.418346 0.106 Uiso 0.529(11) 1 calc R U P B 1
C130 C 0.7138(3) 0.7260(4) 0.4982(3) 0.094(3) Uiso 0.529(11) 1 d D U P B 1
H130 H 0.684550 0.699183 0.506393 0.112 Uiso 0.529(11) 1 calc R U P B 1
C131 C 0.2511(3) 0.7063(5) 0.0263(4) 0.125(3) Uiso 0.554(11) 1 d D U P C 1
C132 C 0.2318(4) 0.6915(5) -0.0267(4) 0.110(3) Uiso 0.554(11) 1 d D U P C 1
H132 H 0.223553 0.645935 -0.037449 0.132 Uiso 0.554(11) 1 calc R U P C 1
C133 C 0.2242(4) 0.7423(5) -0.0648(3) 0.104(3) Uiso 0.554(11) 1 d D U P C 1
H133 H 0.210875 0.731880 -0.101393 0.125 Uiso 0.554(11) 1 calc R U P C 1
C134 C 0.2367(4) 0.8090(5) -0.0481(4) 0.115(3) Uiso 0.554(11) 1 d D U P C 1
H134 H 0.231836 0.844446 -0.073355 0.137 Uiso 0.554(11) 1 calc R U P C 1
C135 C 0.2558(5) 0.8234(5) 0.0048(4) 0.116(3) Uiso 0.554(11) 1 d D U P C 1
H135 H 0.264083 0.868900 0.015722 0.140 Uiso 0.554(11) 1 calc R U P C 1
C136 C 0.2634(4) 0.7722(5) 0.0432(4) 0.116(3) Uiso 0.554(11) 1 d D U P C 1
H136 H 0.276702 0.782488 0.079737 0.139 Uiso 0.554(11) 1 calc R U P C 1
F205 F 0.8283(8) 0.6979(10) 0.1870(8) 0.138(6) Uiso 0.25 1 d D U P H 2
F206 F 0.8134(7) 0.8244(9) 0.5738(6) 0.234(8) Uiso 0.471(11) 1 d D U P B 2
F207 F 0.2775(6) 0.8658(7) 0.0411(6) 0.196(6) Uiso 0.446(11) 1 d D U P C 2
C219 C 0.7918(8) 0.7085(7) 0.2158(8) 0.159(8) Uiso 0.25 1 d D U P H 2
C220 C 0.7350(8) 0.7224(9) 0.1910(9) 0.162(8) Uiso 0.25 1 d D U P H 2
H220 H 0.722567 0.724216 0.153472 0.195 Uiso 0.25 1 calc R U P H 2
C221 C 0.6963(9) 0.7337(11) 0.2215(13) 0.161(9) Uiso 0.25 1 d D U P H 2
H221 H 0.657215 0.743284 0.204913 0.193 Uiso 0.25 1 calc R U P H 2
C222 C 0.7150(13) 0.7310(12) 0.2762(13) 0.157(9) Uiso 0.25 1 d D U P H 2
H222 H 0.688486 0.738710 0.296934 0.189 Uiso 0.25 1 calc R U P H 2
C223 C 0.7719(14) 0.7170(16) 0.3010(9) 0.157(9) Uiso 0.25 1 d D U P H 2
H223 H 0.784377 0.715173 0.338498 0.188 Uiso 0.25 1 calc R U P H 2
C224 C 0.8107(10) 0.7057(13) 0.2704(8) 0.159(8) Uiso 0.25 1 d D U P H 2
H224 H 0.849762 0.696119 0.286871 0.191 Uiso 0.25 1 calc R U P H 2
C225 C 0.7848(5) 0.7886(8) 0.5316(6) 0.198(7) Uiso 0.471(11) 1 d D U P B 2
C226 C 0.7882(7) 0.8119(9) 0.4822(6) 0.196(7) Uiso 0.471(11) 1 d D U P B 2
H226 H 0.810046 0.851264 0.479824 0.235 Uiso 0.471(11) 1 calc R U P B 2
C227 C 0.7601(8) 0.7782(12) 0.4366(6) 0.194(7) Uiso 0.471(11) 1 d D U P B 2
H227 H 0.762715 0.794414 0.403103 0.232 Uiso 0.471(11) 1 calc R U P B 2
C228 C 0.7280(7) 0.7204(11) 0.4396(8) 0.197(7) Uiso 0.471(11) 1 d D U P B 2
H228 H 0.708633 0.697172 0.408328 0.236 Uiso 0.471(11) 1 calc R U P B 2
C229 C 0.7245(8) 0.6971(9) 0.4889(9) 0.199(7) Uiso 0.471(11) 1 d D U P B 2
H229 H 0.702754 0.657683 0.491355 0.239 Uiso 0.471(11) 1 calc R U P B 2
C230 C 0.7527(7) 0.7310(10) 0.5346(7) 0.197(7) Uiso 0.471(11) 1 d D U P B 2
H230 H 0.750112 0.714844 0.568085 0.236 Uiso 0.471(11) 1 calc R U P B 2
C231 C 0.2680(4) 0.8017(7) 0.0252(5) 0.148(4) Uiso 0.446(11) 1 d D U P C 2
C232 C 0.2805(5) 0.7500(7) 0.0621(5) 0.142(4) Uiso 0.446(11) 1 d D U P C 2
H232 H 0.295682 0.760100 0.098559 0.170 Uiso 0.446(11) 1 calc R U P C 2
C233 C 0.2706(6) 0.6831(7) 0.0457(6) 0.151(4) Uiso 0.446(11) 1 d D U P C 2
H233 H 0.279143 0.647625 0.070953 0.181 Uiso 0.446(11) 1 calc R U P C 2
C234 C 0.2482(6) 0.6680(7) -0.0081(7) 0.144(4) Uiso 0.446(11) 1 d D U P C 2
H234 H 0.241410 0.622405 -0.019548 0.173 Uiso 0.446(11) 1 calc R U P C 2
C235 C 0.2360(7) 0.7209(9) -0.0443(5) 0.142(4) Uiso 0.446(11) 1 d D U P C 2
H235 H 0.220721 0.711335 -0.080785 0.171 Uiso 0.446(11) 1 calc R U P C 2
C236 C 0.2458(6) 0.7872(8) -0.0279(5) 0.145(4) Uiso 0.446(11) 1 d D U P C 2
H236 H 0.237271 0.822802 -0.053045 0.174 Uiso 0.446(11) 1 calc R U P C 2
C15A C 0.0990(3) 1.0209(5) 0.0809(4) 0.084(2) Uani 0.515(9) 1 d D U P D 2
H15D H 0.081222 1.044421 0.105626 0.125 Uiso 0.515(9) 1 calc R U P D 2
H15E H 0.072884 0.985819 0.062093 0.125 Uiso 0.515(9) 1 calc R U P D 2
H15F H 0.106931 1.053330 0.055306 0.125 Uiso 0.515(9) 1 calc R U P D 2
C16A C 0.2021(4) 1.0423(5) 0.1259(4) 0.082(2) Uani 0.515(9) 1 d D U P D 2
H16D H 0.203881 1.067114 0.093950 0.123 Uiso 0.515(9) 1 calc R U P D 2
H16E H 0.239209 1.020861 0.141413 0.123 Uiso 0.515(9) 1 calc R U P D 2
H16F H 0.192927 1.073764 0.151604 0.123 Uiso 0.515(9) 1 calc R U P D 2
C17A C 0.1732(5) 0.9350(4) 0.0760(3) 0.072(2) Uani 0.515(9) 1 d D U P D 2
H17D H 0.186165 0.957868 0.047828 0.108 Uiso 0.515(9) 1 calc R U P D 2
H17E H 0.140203 0.906114 0.060177 0.108 Uiso 0.515(9) 1 calc R U P D 2
H17F H 0.204392 0.907242 0.097039 0.108 Uiso 0.515(9) 1 calc R U P D 2
C21A C 0.1109(6) 0.9402(5) 0.5224(4) 0.050(2) Uani 0.380(14) 1 d D U P E 2
H21D H 0.119247 0.964151 0.556313 0.076 Uiso 0.380(14) 1 calc R U P E 2
H21E H 0.139372 0.904409 0.523844 0.076 Uiso 0.380(14) 1 calc R U P E 2
H21F H 0.072484 0.920090 0.515311 0.076 Uiso 0.380(14) 1 calc R U P E 2
C22A C 0.0602(5) 1.0359(7) 0.4670(5) 0.065(3) Uani 0.380(14) 1 d D U P E 2
H22D H 0.025639 1.008407 0.463535 0.097 Uiso 0.380(14) 1 calc R U P E 2
H22E H 0.057528 1.060869 0.434091 0.097 Uiso 0.380(14) 1 calc R U P E 2
H22F H 0.063680 1.068003 0.496280 0.097 Uiso 0.380(14) 1 calc R U P E 2
C23A C 0.1669(5) 1.0352(7) 0.4984(5) 0.071(3) Uani 0.380(14) 1 d D U P E 2
H23D H 0.163927 1.074982 0.475455 0.106 Uiso 0.380(14) 1 calc R U P E 2
H23E H 0.201468 1.009545 0.497638 0.106 Uiso 0.380(14) 1 calc R U P E 2
H23F H 0.169215 1.049812 0.534699 0.106 Uiso 0.380(14) 1 calc R U P E 2
C74A C 0.3371(4) 0.3959(5) 0.0080(4) 0.092(3) Uani 0.481(6) 1 d D U P F 2
H74D H 0.341534 0.371391 -0.023284 0.138 Uiso 0.481(6) 1 calc R U P F 2
H74E H 0.300664 0.420699 -0.000815 0.138 Uiso 0.481(6) 1 calc R U P F 2
H74F H 0.337233 0.363689 0.036531 0.138 Uiso 0.481(6) 1 calc R U P F 2
C75A C 0.4439(3) 0.4106(6) 0.0305(4) 0.092(3) Uani 0.481(6) 1 d D U P F 2
H75D H 0.447898 0.372402 0.055137 0.139 Uiso 0.481(6) 1 calc R U P F 2
H75E H 0.474938 0.443024 0.043800 0.139 Uiso 0.481(6) 1 calc R U P F 2
H75F H 0.445783 0.394080 -0.004320 0.139 Uiso 0.481(6) 1 calc R U P F 2
C76A C 0.3803(5) 0.5010(5) -0.0178(4) 0.102(3) Uani 0.481(6) 1 d D U P F 2
H76D H 0.378787 0.479486 -0.051950 0.153 Uiso 0.481(6) 1 calc R U P F 2
H76E H 0.413397 0.531445 -0.008425 0.153 Uiso 0.481(6) 1 calc R U P F 2
H76F H 0.344983 0.526865 -0.020465 0.153 Uiso 0.481(6) 1 calc R U P F 2
C80A C 0.3987(6) 0.4067(11) 0.4146(7) 0.091(3) Uani 0.329(13) 1 d D U P G 2
H80D H 0.391743 0.373933 0.440442 0.136 Uiso 0.329(13) 1 calc R U P G 2
H80E H 0.427612 0.439497 0.432575 0.136 Uiso 0.329(13) 1 calc R U P G 2
H80F H 0.412518 0.382905 0.387371 0.136 Uiso 0.329(13) 1 calc R U P G 2
C81A C 0.3301(9) 0.4954(6) 0.4285(6) 0.082(3) Uani 0.329(13) 1 d D U P G 2
H81D H 0.305529 0.531474 0.409244 0.122 Uiso 0.329(13) 1 calc R U P G 2
H81E H 0.366306 0.514885 0.449149 0.122 Uiso 0.329(13) 1 calc R U P G 2
H81F H 0.310600 0.472710 0.452294 0.122 Uiso 0.329(13) 1 calc R U P G 2
C82A C 0.2909(7) 0.3971(10) 0.3700(8) 0.093(4) Uani 0.329(13) 1 d D U P G 2
H82D H 0.300980 0.359913 0.349301 0.140 Uiso 0.329(13) 1 calc R U P G 2
H82E H 0.258783 0.422752 0.347946 0.140 Uiso 0.329(13) 1 calc R U P G 2
H82F H 0.279742 0.378758 0.400753 0.140 Uiso 0.329(13) 1 calc R U P G 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
Mg1 N1 2.014(3) . ?
Mg1 N2 2.016(3) . ?
Mg1 O1 2.064(3) . ?
Mg1 F2 2.079(2) . ?
Mg1 F1 2.100(3) . ?
F1 C48 1.394(5) . ?
O1 C1 1.402(4) . ?
O1 C13 1.404(4) . ?
N1 C2 1.386(4) . ?
N1 C24 1.426(4) . ?
C1 C6 1.370(5) . ?
C1 C2 1.402(5) . ?
Mg2 N4 2.004(3) . ?
Mg2 N3 2.013(3) . ?
Mg2 O2 2.053(3) . ?
Mg2 F4 2.074(3) . ?
Mg2 F3 2.084(3) . ?
F2 C54 1.376(4) . ?
O2 C60 1.400(4) . ?
O2 C72 1.403(4) . ?
N2 C12 1.370(5) . ?
N2 C36 1.431(4) . ?
C2 C3 1.407(5) . ?
F3 C107 1.403(5) . ?
N3 C61 1.364(5) . ?
N3 C83 1.435(5) . ?
C3 C4 1.399(5) . ?
F4 C113 1.385(4) . ?
N4 C71 1.383(4) . ?
N4 C95 1.422(4) . ?
C4 C5 1.390(5) . ?
C4 C20 1.536(5) . ?
F5 C119 1.334(6) . ?
C5 C6 1.412(5) . ?
F6 C125 1.308(7) . ?
C6 C7 1.532(5) . ?
F7 C131 1.334(7) . ?
C7 C19 1.525(5) . ?
C7 C18 1.543(6) . ?
C7 C8 1.545(5) . ?
C8 C13 1.365(5) . ?
C8 C9 1.406(5) . ?
C9 C10 1.401(5) . ?
C10 C11 1.398(5) . ?
C10 C14 1.545(5) . ?
C11 C12 1.409(5) . ?
C12 C13 1.411(5) . ?
C14 C17 1.528(6) . ?
C14 C16A 1.529(6) . ?
C14 C15 1.533(6) . ?
C14 C17A 1.535(6) . ?
C14 C15A 1.537(6) . ?
C14 C16 1.546(6) . ?
C20 C22 1.513(6) . ?
C20 C21A 1.524(6) . ?
C20 C22A 1.535(6) . ?
C20 C23 1.536(6) . ?
C20 C21 1.549(6) . ?
C20 C23A 1.553(6) . ?
C24 C29 1.407(5) . ?
C24 C25 1.409(5) . ?
C25 C26 1.401(5) . ?
C25 C33 1.511(5) . ?
C26 C27 1.375(6) . ?
C27 C28 1.383(7) . ?
C28 C29 1.396(6) . ?
C29 C30 1.513(6) . ?
C30 C31 1.529(8) . ?
C30 C32 1.550(8) . ?
C33 C34 1.527(6) . ?
C33 C35 1.529(6) . ?
C36 C37 1.405(6) . ?
C36 C41 1.411(5) . ?
C37 C38 1.391(6) . ?
C37 C45 1.511(6) . ?
C38 C39 1.387(6) . ?
C39 C40 1.363(6) . ?
C40 C41 1.386(5) . ?
C41 C42 1.522(5) . ?
C42 C44 1.516(6) . ?
C42 C43 1.529(5) . ?
C45 C47 1.499(10) . ?
C45 C46 1.521(8) . ?
C48 C53 1.363(6) . ?
C48 C49 1.380(6) . ?
C49 C50 1.385(7) . ?
C50 C51 1.386(7) . ?
C51 C52 1.381(7) . ?
C52 C53 1.409(7) . ?
C54 C59 1.364(6) . ?
C54 C55 1.365(6) . ?
C55 C56 1.380(7) . ?
C56 C57 1.365(8) . ?
C57 C58 1.348(8) . ?
C58 C59 1.378(7) . ?
C60 C65 1.373(5) . ?
C60 C61 1.408(5) . ?
C61 C62 1.405(5) . ?
C62 C63 1.382(7) . ?
C63 C64 1.393(7) . ?
C63 C79 1.552(6) . ?
C64 C65 1.410(5) . ?
C65 C66 1.537(6) . ?
C66 C78 1.531(5) . ?
C66 C67 1.532(5) . ?
C66 C77 1.553(6) . ?
C67 C72 1.379(5) . ?
C67 C68 1.397(5) . ?
C68 C69 1.388(6) . ?
C69 C70 1.400(5) . ?
C69 C73 1.538(5) . ?
C70 C71 1.405(5) . ?
C71 C72 1.397(5) . ?
C73 C76 1.504(6) . ?
C73 C74A 1.511(6) . ?
C73 C75A 1.527(6) . ?
C73 C74 1.534(6) . ?
C73 C76A 1.569(6) . ?
C73 C75 1.576(6) . ?
C79 C82A 1.527(8) . ?
C79 C80A 1.535(7) . ?
C79 C82 1.536(6) . ?
C79 C81A 1.540(7) . ?
C79 C80 1.540(6) . ?
C79 C81 1.542(6) . ?
C83 C88 1.414(6) . ?
C83 C84 1.420(6) . ?
C84 C85 1.387(7) . ?
C84 C92 1.527(8) . ?
C85 C86 1.375(8) . ?
C86 C87 1.376(7) . ?
C87 C88 1.382(6) . ?
C88 C89 1.532(6) . ?
C89 C90 1.506(10) . ?
C89 C91 1.540(9) . ?
C92 C93 1.484(12) . ?
C92 C94 1.533(11) . ?
C95 C100 1.405(5) . ?
C95 C96 1.410(6) . ?
C96 C97 1.397(5) . ?
C96 C104 1.514(6) . ?
C97 C98 1.368(7) . ?
C98 C99 1.376(7) . ?
C99 C100 1.401(6) . ?
C100 C101 1.502(7) . ?
C101 C102 1.521(9) . ?
C101 C103 1.521(8) . ?
C104 C106 1.518(8) . ?
C104 C105 1.553(7) . ?
C107 C112 1.366(6) . ?
C107 C108 1.370(7) . ?
C108 C109 1.382(8) . ?
C109 C110 1.382(8) . ?
C110 C111 1.383(9) . ?
C111 C112 1.387(8) . ?
C113 C118 1.361(6) . ?
C113 C114 1.369(6) . ?
C114 C115 1.382(6) . ?
C115 C116 1.358(8) . ?
C116 C117 1.356(8) . ?
C117 C118 1.403(7) . ?
C119 C124 1.381(6) . ?
C119 C120 1.382(6) . ?
C120 C121 1.389(6) . ?
C121 C122 1.382(6) . ?
C122 C123 1.387(6) . ?
C123 C124 1.387(6) . ?
C125 C130 1.381(6) . ?
C125 C126 1.383(6) . ?
C126 C127 1.380(6) . ?
C127 C128 1.385(6) . ?
C128 C129 1.391(6) . ?
C129 C130 1.394(6) . ?
C131 C132 1.375(6) . ?
C131 C136 1.383(7) . ?
C132 C133 1.395(6) . ?
C133 C134 1.397(7) . ?
C134 C135 1.370(7) . ?
C135 C136 1.404(7) . ?
F205 C219 1.311(8) . ?
F206 C225 1.343(8) . ?
F207 C231 1.335(7) . ?
C219 C224 1.383(7) . ?
C219 C220 1.385(7) . ?
C220 C221 1.392(7) . ?
C221 C222 1.385(7) . ?
C222 C223 1.387(7) . ?
C223 C224 1.395(7) . ?
C225 C230 1.389(7) . ?
C225 C226 1.393(7) . ?
C226 C227 1.383(7) . ?
C227 C228 1.393(7) . ?
C228 C229 1.391(7) . ?
C229 C230 1.386(7) . ?
C231 C236 1.384(7) . ?
C231 C232 1.386(7) . ?
C232 C233 1.391(7) . ?
C233 C234 1.404(7) . ?
C234 C235 1.391(7) . ?
C235 C236 1.379(7) . ?

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
N1 Mg1 N2 146.59(13) . . ?
N1 Mg1 O1 78.99(11) . . ?
N2 Mg1 O1 78.66(11) . . ?
N1 Mg1 F2 100.98(12) . . ?
N2 Mg1 F2 107.41(12) . . ?
O1 Mg1 F2 100.92(10) . . ?
N1 Mg1 F1 100.80(11) . . ?
N2 Mg1 F1 98.72(12) . . ?
O1 Mg1 F1 173.62(11) . . ?
F2 Mg1 F1 85.40(10) . . ?
C48 F1 Mg1 124.5(2) . . ?
C1 O1 C13 116.2(2) . . ?
C1 O1 Mg1 114.51(19) . . ?
C13 O1 Mg1 114.8(2) . . ?
C2 N1 C24 118.4(3) . . ?
C2 N1 Mg1 115.1(2) . . ?
C24 N1 Mg1 126.5(2) . . ?
C6 C1 O1 120.2(3) . . ?
C6 C1 C2 126.2(3) . . ?
O1 C1 C2 113.5(3) . . ?
N4 Mg2 N3 145.63(14) . . ?
N4 Mg2 O2 79.76(11) . . ?
N3 Mg2 O2 78.83(12) . . ?
N4 Mg2 F4 103.53(13) . . ?
N3 Mg2 F4 105.50(13) . . ?
O2 Mg2 F4 96.99(10) . . ?
N4 Mg2 F3 99.23(12) . . ?
N3 Mg2 F3 100.06(13) . . ?
O2 Mg2 F3 175.59(11) . . ?
F4 Mg2 F3 87.42(11) . . ?
C54 F2 Mg1 141.3(2) . . ?
C60 O2 C72 116.5(3) . . ?
C60 O2 Mg2 114.6(2) . . ?
C72 O2 Mg2 113.7(2) . . ?
C12 N2 C36 117.5(3) . . ?
C12 N2 Mg1 115.6(2) . . ?
C36 N2 Mg1 126.9(2) . . ?
N1 C2 C1 117.1(3) . . ?
N1 C2 C3 127.4(3) . . ?
C1 C2 C3 115.5(3) . . ?
C107 F3 Mg2 123.7(2) . . ?
C61 N3 C83 118.6(3) . . ?
C61 N3 Mg2 115.4(2) . . ?
C83 N3 Mg2 126.0(3) . . ?
C4 C3 C2 121.1(3) . . ?
C113 F4 Mg2 143.5(2) . . ?
C71 N4 C95 118.3(3) . . ?
C71 N4 Mg2 114.7(2) . . ?
C95 N4 Mg2 127.0(2) . . ?
C5 C4 C3 119.8(3) . . ?
C5 C4 C20 120.9(3) . . ?
C3 C4 C20 119.3(3) . . ?
C4 C5 C6 121.6(3) . . ?
C1 C6 C5 115.7(3) . . ?
C1 C6 C7 119.6(3) . . ?
C5 C6 C7 124.7(3) . . ?
C19 C7 C6 110.6(3) . . ?
C19 C7 C18 110.0(4) . . ?
C6 C7 C18 108.5(3) . . ?
C19 C7 C8 110.8(3) . . ?
C6 C7 C8 108.9(3) . . ?
C18 C7 C8 108.0(3) . . ?
C13 C8 C9 116.8(3) . . ?
C13 C8 C7 118.6(3) . . ?
C9 C8 C7 124.6(3) . . ?
C10 C9 C8 120.9(3) . . ?
C11 C10 C9 119.5(3) . . ?
C11 C10 C14 118.9(3) . . ?
C9 C10 C14 121.6(3) . . ?
C10 C11 C12 121.9(3) . . ?
N2 C12 C11 128.0(3) . . ?
N2 C12 C13 117.2(3) . . ?
C11 C12 C13 114.8(3) . . ?
C8 C13 O1 121.0(3) . . ?
C8 C13 C12 126.0(3) . . ?
O1 C13 C12 112.9(3) . . ?
C17 C14 C15 109.2(5) . . ?
C16A C14 C17A 109.1(5) . . ?
C16A C14 C15A 109.1(5) . . ?
C17A C14 C15A 108.4(5) . . ?
C17 C14 C10 113.0(5) . . ?
C16A C14 C10 113.0(5) . . ?
C15 C14 C10 107.4(4) . . ?
C17A C14 C10 108.4(4) . . ?
C15A C14 C10 108.6(5) . . ?
C17 C14 C16 108.4(5) . . ?
C15 C14 C16 108.1(5) . . ?
C10 C14 C16 110.7(5) . . ?
C21A C20 C22A 109.8(5) . . ?
C22 C20 C23 110.2(4) . . ?
C22 C20 C4 108.7(4) . . ?
C21A C20 C4 111.4(5) . . ?
C22A C20 C4 107.8(5) . . ?
C23 C20 C4 110.0(4) . . ?
C22 C20 C21 108.4(5) . . ?
C23 C20 C21 108.1(4) . . ?
C4 C20 C21 111.5(5) . . ?
C21A C20 C23A 107.8(5) . . ?
C22A C20 C23A 107.6(5) . . ?
C4 C20 C23A 112.4(5) . . ?
C29 C24 C25 119.4(3) . . ?
C29 C24 N1 120.0(3) . . ?
C25 C24 N1 120.4(3) . . ?
C26 C25 C24 119.0(4) . . ?
C26 C25 C33 119.0(4) . . ?
C24 C25 C33 122.0(3) . . ?
C27 C26 C25 121.5(4) . . ?
C26 C27 C28 119.6(4) . . ?
C27 C28 C29 121.0(4) . . ?
C28 C29 C24 119.5(4) . . ?
C28 C29 C30 119.6(4) . . ?
C24 C29 C30 120.9(4) . . ?
C29 C30 C31 111.7(4) . . ?
C29 C30 C32 110.6(4) . . ?
C31 C30 C32 110.0(4) . . ?
C25 C33 C34 114.1(4) . . ?
C25 C33 C35 109.6(3) . . ?
C34 C33 C35 109.6(4) . . ?
C37 C36 C41 119.8(3) . . ?
C37 C36 N2 120.2(3) . . ?
C41 C36 N2 119.8(3) . . ?
C38 C37 C36 118.9(4) . . ?
C38 C37 C45 119.5(4) . . ?
C36 C37 C45 121.7(4) . . ?
C39 C38 C37 121.2(4) . . ?
C40 C39 C38 119.4(4) . . ?
C39 C40 C41 121.9(4) . . ?
C40 C41 C36 118.8(3) . . ?
C40 C41 C42 119.0(3) . . ?
C36 C41 C42 122.2(3) . . ?
C44 C42 C41 112.0(4) . . ?
C44 C42 C43 109.5(3) . . ?
C41 C42 C43 111.2(3) . . ?
C47 C45 C37 110.3(5) . . ?
C47 C45 C46 109.8(5) . . ?
C37 C45 C46 113.4(5) . . ?
C53 C48 C49 125.2(4) . . ?
C53 C48 F1 117.5(4) . . ?
C49 C48 F1 117.2(4) . . ?
C48 C49 C50 117.0(4) . . ?
C49 C50 C51 120.6(4) . . ?
C52 C51 C50 120.1(5) . . ?
C51 C52 C53 120.8(4) . . ?
C48 C53 C52 116.2(4) . . ?
C59 C54 C55 124.1(4) . . ?
C59 C54 F2 119.1(4) . . ?
C55 C54 F2 116.8(4) . . ?
C54 C55 C56 116.9(5) . . ?
C57 C56 C55 120.5(5) . . ?
C58 C57 C56 120.6(5) . . ?
C57 C58 C59 121.1(5) . . ?
C54 C59 C58 116.8(4) . . ?
C65 C60 O2 120.5(3) . . ?
C65 C60 C61 126.3(3) . . ?
O2 C60 C61 113.1(3) . . ?
N3 C61 C62 128.3(4) . . ?
N3 C61 C60 117.2(3) . . ?
C62 C61 C60 114.5(4) . . ?
C63 C62 C61 122.4(4) . . ?
C62 C63 C64 119.7(4) . . ?
C62 C63 C79 119.9(4) . . ?
C64 C63 C79 120.3(4) . . ?
C63 C64 C65 121.2(4) . . ?
C60 C65 C64 115.8(4) . . ?
C60 C65 C66 118.3(3) . . ?
C64 C65 C66 125.8(4) . . ?
C78 C66 C67 111.0(3) . . ?
C78 C66 C65 111.2(4) . . ?
C67 C66 C65 108.7(3) . . ?
C78 C66 C77 109.5(4) . . ?
C67 C66 C77 108.5(3) . . ?
C65 C66 C77 107.8(3) . . ?
C72 C67 C68 116.1(3) . . ?
C72 C67 C66 118.9(3) . . ?
C68 C67 C66 125.0(3) . . ?
C69 C68 C67 121.4(3) . . ?
C68 C69 C70 119.9(3) . . ?
C68 C69 C73 120.8(4) . . ?
C70 C69 C73 119.2(4) . . ?
C69 C70 C71 121.2(3) . . ?
N4 C71 C72 117.1(3) . . ?
N4 C71 C70 127.6(3) . . ?
C72 C71 C70 115.3(3) . . ?
C67 C72 C71 126.0(3) . . ?
C67 C72 O2 119.7(3) . . ?
C71 C72 O2 114.1(3) . . ?
C74A C73 C75A 111.1(5) . . ?
C76 C73 C74 111.2(5) . . ?
C76 C73 C69 115.2(4) . . ?
C74A C73 C69 114.2(5) . . ?
C75A C73 C69 110.4(5) . . ?
C74 C73 C69 109.9(5) . . ?
C74A C73 C76A 108.1(5) . . ?
C75A C73 C76A 106.5(5) . . ?
C69 C73 C76A 106.0(5) . . ?
C76 C73 C75 107.4(5) . . ?
C74 C73 C75 105.7(5) . . ?
C69 C73 C75 106.8(5) . . ?
C82A C79 C80A 114.0(11) . . ?
C82A C79 C81A 109.4(6) . . ?
C80A C79 C81A 108.7(6) . . ?
C82 C79 C80 108.5(5) . . ?
C82 C79 C81 108.2(5) . . ?
C80 C79 C81 108.3(5) . . ?
C82A C79 C63 110.0(9) . . ?
C80A C79 C63 105.8(7) . . ?
C82 C79 C63 108.1(4) . . ?
C81A C79 C63 108.7(7) . . ?
C80 C79 C63 112.6(5) . . ?
C81 C79 C63 111.0(5) . . ?
C88 C83 C84 118.8(4) . . ?
C88 C83 N3 121.1(4) . . ?
C84 C83 N3 119.8(4) . . ?
C85 C84 C83 119.1(5) . . ?
C85 C84 C92 119.6(5) . . ?
C83 C84 C92 121.3(4) . . ?
C86 C85 C84 121.2(5) . . ?
C85 C86 C87 120.2(4) . . ?
C86 C87 C88 120.8(4) . . ?
C87 C88 C83 119.9(4) . . ?
C87 C88 C89 120.0(4) . . ?
C83 C88 C89 119.9(4) . . ?
C90 C89 C88 111.0(6) . . ?
C90 C89 C91 110.4(5) . . ?
C88 C89 C91 111.1(5) . . ?
C93 C92 C84 109.9(6) . . ?
C93 C92 C94 107.2(7) . . ?
C84 C92 C94 111.9(6) . . ?
C100 C95 C96 119.3(3) . . ?
C100 C95 N4 120.2(3) . . ?
C96 C95 N4 120.3(3) . . ?
C97 C96 C95 119.2(4) . . ?
C97 C96 C104 119.0(4) . . ?
C95 C96 C104 121.8(3) . . ?
C98 C97 C96 121.6(4) . . ?
C97 C98 C99 119.4(4) . . ?
C98 C99 C100 121.5(4) . . ?
C99 C100 C95 119.0(4) . . ?
C99 C100 C101 119.7(4) . . ?
C95 C100 C101 121.3(4) . . ?
C100 C101 C102 111.0(5) . . ?
C100 C101 C103 113.7(5) . . ?
C102 C101 C103 109.5(6) . . ?
C96 C104 C106 112.8(4) . . ?
C96 C104 C105 110.1(4) . . ?
C106 C104 C105 111.8(5) . . ?
C112 C107 C108 123.8(5) . . ?
C112 C107 F3 117.8(5) . . ?
C108 C107 F3 118.3(4) . . ?
C107 C108 C109 118.4(5) . . ?
C108 C109 C110 119.6(5) . . ?
C109 C110 C111 120.4(6) . . ?
C110 C111 C112 120.6(5) . . ?
C107 C112 C111 117.3(5) . . ?
C118 C113 C114 125.0(4) . . ?
C118 C113 F4 116.4(4) . . ?
C114 C113 F4 118.6(4) . . ?
C113 C114 C115 117.0(4) . . ?
C116 C115 C114 120.6(5) . . ?
C117 C116 C115 120.6(4) . . ?
C116 C117 C118 121.4(5) . . ?
C113 C118 C117 115.4(5) . . ?
F5 C119 C124 121.7(6) . . ?
F5 C119 C120 117.0(5) . . ?
C124 C119 C120 121.3(5) . . ?
C119 C120 C121 118.9(5) . . ?
C122 C121 C120 120.4(5) . . ?
C121 C122 C123 120.1(5) . . ?
C122 C123 C124 119.9(5) . . ?
C119 C124 C123 119.4(5) . . ?
F6 C125 C130 120.2(8) . . ?
F6 C125 C126 119.5(7) . . ?
C130 C125 C126 120.4(5) . . ?
C127 C126 C125 120.3(5) . . ?
C126 C127 C128 119.8(5) . . ?
C127 C128 C129 120.1(5) . . ?
C128 C129 C130 119.9(5) . . ?
C125 C130 C129 119.6(5) . . ?
F7 C131 C132 119.6(8) . . ?
F7 C131 C136 119.8(9) . . ?
C132 C131 C136 120.7(5) . . ?
C131 C132 C133 121.1(6) . . ?
C132 C133 C134 118.5(5) . . ?
C135 C134 C133 120.1(6) . . ?
C134 C135 C136 121.3(6) . . ?
C131 C136 C135 118.3(5) . . ?
F205 C219 C224 119.5(12) . . ?
F205 C219 C220 119.5(10) . . ?
C224 C219 C220 121.0(6) . . ?
C219 C220 C221 119.4(6) . . ?
C222 C221 C220 119.7(6) . . ?
C221 C222 C223 120.8(6) . . ?
C222 C223 C224 119.4(6) . . ?
C219 C224 C223 119.6(6) . . ?
F206 C225 C230 124.2(11) . . ?
F206 C225 C226 116.6(9) . . ?
C230 C225 C226 119.3(6) . . ?
C227 C226 C225 120.4(6) . . ?
C226 C227 C228 120.3(6) . . ?
C229 C228 C227 119.3(6) . . ?
C230 C229 C228 120.3(6) . . ?
C229 C230 C225 120.4(6) . . ?
F207 C231 C236 120.1(10) . . ?
F207 C231 C232 119.6(9) . . ?
C236 C231 C232 120.3(6) . . ?
C231 C232 C233 119.7(6) . . ?
C232 C233 C234 120.3(6) . . ?
C235 C234 C233 118.7(6) . . ?
C236 C235 C234 120.9(6) . . ?
C235 C236 C231 120.0(6) . . ?

_refine_diff_density_max         0.768
_refine_diff_density_min         -0.728
_refine_diff_density_rms         0.064

####################################################################### 
# 
# 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_I
_database_code_depnum_ccdc_archive 'CCDC 2083003'
loop_
_audit_author_name
_audit_author_address
'Jamie Hicks'
;Australian National University
United Kingdom
;
_audit_update_record             
;
2021-06-12 deposited with the CCDC.	2021-06-14 downloaded from the CCDC.
;

_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems COBRA nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;
_refine_special_details          
; 
? 
;
_cell_length_a                   10.1179(1)
_cell_length_b                   11.3691(1)
_cell_length_c                   26.1145(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.0050(1)
_cell_angle_gamma                90
_cell_volume                     3003.99(5)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21 1 '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y+1/2,-z
# INSTRUMENT

_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_source                   'nuclear reactor'
_diffrn_source_details           'thermal neutrons, supermirror guides'
_diffrn_source_type              'OPAL reactor, ANSTO, Lucas Heights, Australia'
_diffrn_measurement_device_type  KOALA
_diffrn_measurement_device       'Laue image-plate diffractometer'
_diffrn_measurement_method       Laue
_diffrn_reflns_reduction_process 'LaueG (Piltz, 2011)'

# LAUEG SPECIFIC

_reflns_special_details          
;
LAUEG SPECIFIC INFORMATION:
  HKL generation: wav = 0.850 to 1.700, d-space > 0.900
  Image scale factors: refined
  Wavelength spectra model:  10 point spline + non-param, gamma = 300.0
  Efficiency model: Quadratic in Y
  Extinction correction: off
  Harmonics (wav/2) correction: off
  Absorption correction: off
  Friedel pairs are merged
  Merge statistics using final weights:
    R =10.7 ( 7.4)%  wR2 =15.4 ( 8.9)%  GOOF = 1.7  ( 12550 reflns > 4 sig)
    R =23.9 (20.2)%  wR2 =23.5 (18.3)%  GOOF = 1.3  (all 57518 reflns)
  Summary of refineable correction factors:
    File scale factor    min= -6.5%  max= 90.1%  ave= 14.0%  st.dev.= 29.4%
    Wavelength spectra   min= -2.0%  max=  3.9%  ave=  0.2%  st.dev.=  1.0%
    Refined efficiency   min= -4.7%  max= 13.2%  ave= -0.2%  st.dev.=  4.3%
    Sample absorption    min=  0.0%  max=  0.0%  ave=  0.0%  st.dev.=  0.0%
    Sample extinction    min=  0.0%  max=  0.0%  ave=  0.0%  st.dev.=  0.0%
;

_computing_data_collection       'MAATEL/ANSTO control program'
_computing_data_reduction        
'argonne_boxes (Wilkinson et al., 1988) & LaueG (Piltz, 2011)'

_diffrn_radiation_wavelength     0.85
_diffrn_reflns_theta_full        69.86
_diffrn_reflns_theta_max         69.96
_diffrn_reflns_resolution_max    1.11
_diffrn_measured_fraction_theta_full 0.859
_diffrn_measured_fraction_theta_max 0.859
_diffrn_reflns_av_R_equivalents  0.2392
_diffrn_reflns_av_unetI/netI     0.2617
_diffrn_reflns_number            57518
_reflns_number_total             3709

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6.6484
'Neutron Data Booklet, ILL Grenoble, France (2003) ISBN 0-9704143-7-4'
H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -3.7409
'Neutron Data Booklet, ILL Grenoble, France (2003) ISBN 0-9704143-7-4'
Ca 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4.7000
'Neutron Data Booklet, ILL Grenoble, France (2003) ISBN 0-9704143-7-4'
N 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9.3600
'Neutron Data Booklet, ILL Grenoble, France (2003) ISBN 0-9704143-7-4'
O 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5.8050
'Neutron Data Booklet, ILL Grenoble, France (2003) ISBN 0-9704143-7-4'


_cell_formula_units_Z            2

# Given Formula = C71 H86 Ca1 N2 O1 
# Dc =      1.13 Fooo =    364.00 Mu =      2.31 M =   1023.56
# Found Formula = C71 H86 Ca1 N2 O1 
# Dc =      1.13 FOOO =    364.00 Mu =      2.31 M =   1023.56

_chemical_formula_sum            'C71 H86 Ca1 N2 O1'
_chemical_formula_moiety         'C59 H74 Ca N2 O, 2(C6 H6)'
_chemical_compound_source        .
_chemical_formula_weight         1023.56


_cell_measurement_reflns_used    11312
_cell_measurement_theta_min      5
_cell_measurement_theta_max      74
_cell_measurement_temperature    150

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_min          0.600
_exptl_crystal_size_mid          0.800
_exptl_crystal_size_max          2.200

_exptl_crystal_density_diffrn    1.132
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             364
_exptl_absorpt_coefficient_mu    0.231

# Sheldrick geometric approximatio 0.83 0.87 
_exptl_absorpt_correction_type   none

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_cell_refinement       'USER DEFINED CELL REFINEMENT'
_computing_structure_solution    'Xray study model'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        .

_diffrn_ambient_temperature      150
# Number of reflections without Friedels Law is 3708 
# Number of reflections with Friedels Law is 3708 
# Theoretical number of reflections is about 4330 

_diffrn_measurement_details      '33 images, exposure time 2000 seconds'
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.838



_reflns_limit_h_min              -11
_reflns_limit_h_max              11
_reflns_limit_k_min              0
_reflns_limit_k_max              12
_reflns_limit_l_min              0
_reflns_limit_l_max              28

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

_atom_sites_solution_primary     geom #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  geom
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.59
_refine_diff_density_max         0.65



# The values actually used during refinement 
_oxford_refine_reflns_threshold_expression_ref I>3.0\s(I)
_refine_ls_number_restraints     1233
_refine_ls_number_parameters     866
_refine_ls_number_reflns         2226
_oxford_refine_ls_R_factor_ref   0.0733
_refine_ls_wR_factor_ref         0.0830
_refine_ls_goodness_of_fit_ref   1.5233
_refine_ls_shift/su_max          0.0006036
_refine_ls_shift/su_mean         0.0000525


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        2226
_refine_ls_R_factor_all          0.0733
_refine_ls_wR_factor_all         0.0836

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                2226
_refine_ls_R_factor_gt           0.0733
_refine_ls_wR_factor_gt          0.0836


# choose from: 
# rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef F
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 4.10 -4.18 3.00 -0.390 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint

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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Ca1 Ca 0.5720(17) 0.5302(15) 0.7491(8) 0.0321 1.0000 Uani . U . . . .
O1 O 0.7041(13) 0.7077(11) 0.7467(6) 0.0237 1.0000 Uani . U . . . .
N1 N 0.6717(11) 0.5605(9) 0.6682(4) 0.0299 1.0000 Uani . U . . . .
N2 N 0.6695(11) 0.5702(9) 0.8293(4) 0.0315 1.0000 Uani . U . . . .
C1 C 0.7623(7) 0.7384(7) 0.7021(3) 0.0200 1.0000 Uani D U . . . .
C2 C 0.7452(7) 0.6633(7) 0.6606(3) 0.0246 1.0000 Uani D U . . . .
C3 C 0.8054(7) 0.6902(7) 0.6130(3) 0.0208 1.0000 Uani D U . . . .
C4 C 0.8808(7) 0.7938(7) 0.6096(3) 0.0262 1.0000 Uani D U . . . .
C5 C 0.8989(7) 0.8706(8) 0.6513(3) 0.0237 1.0000 Uani D U . . . .
C6 C 0.8370(7) 0.8393(7) 0.6981(3) 0.0236 1.0000 Uani D U . . . .
C7 C 0.8443(11) 0.9197(10) 0.7453(5) 0.0285 1.0000 Uani . U . . . .
C8 C 0.8333(7) 0.8476(7) 0.7935(3) 0.0250 1.0000 Uani D U . . . .
C9 C 0.8903(7) 0.8840(8) 0.8406(3) 0.0311 1.0000 Uani D U . . . .
C10 C 0.8766(8) 0.8171(8) 0.8843(3) 0.0419 1.0000 Uani D U . . . .
C11 C 0.8019(8) 0.7110(8) 0.8802(3) 0.0347 1.0000 Uani D U . . . .
C12 C 0.7423(8) 0.6715(7) 0.8337(3) 0.0308 1.0000 Uani D U . . . .
C13 C 0.7601(7) 0.7413(8) 0.7909(3) 0.0252 1.0000 Uani D U . . . .
C14 C 0.9314(11) 0.8582(10) 0.9352(4) 0.0387 1.0000 Uani D U . . . .
C19 C 0.9743(12) 0.9981(12) 0.7433(7) 0.0304 1.0000 Uani . U . . . .
C20 C 0.9479(16) 0.8307(14) 0.5583(5) 0.0412 1.0000 Uani . U . . . .
C21 C 0.899(3) 0.7577(17) 0.5114(7) 0.0649 1.0000 Uani . U . . . .
C22 C 1.097(2) 0.813(2) 0.5627(9) 0.0796 1.0000 Uani . U . . . .
C23 C 0.914(3) 0.9612(15) 0.5444(5) 0.0521 1.0000 Uani . U . . . .
C24 C 0.6748(9) 0.4749(7) 0.6291(3) 0.0322 1.0000 Uani D U . . . .
C25 C 0.5688(9) 0.4585(7) 0.5946(3) 0.0338 1.0000 Uani D U . . . .
C26 C 0.5736(10) 0.3648(8) 0.5588(3) 0.0384 1.0000 Uani D U . . . .
C27 C 0.6781(9) 0.2912(7) 0.5585(3) 0.0492 1.0000 Uani D U . . . .
C28 C 0.7812(10) 0.3027(7) 0.5906(3) 0.0393 1.0000 Uani D U . . . .
C29 C 0.7822(9) 0.3959(7) 0.6269(3) 0.0305 1.0000 Uani D U . . . .
C30 C 0.9055(15) 0.4151(13) 0.6624(6) 0.0346 1.0000 Uani . U . . . .
C31 C 0.9295(19) 0.3058(18) 0.6930(8) 0.0720 1.0000 Uani D U . . . .
C32 C 1.021(2) 0.442(2) 0.6304(8) 0.0650 1.0000 Uani . U . . . .
C33 C 0.4505(17) 0.5469(13) 0.5943(6) 0.0401 1.0000 Uani . U . . . .
C34 C 0.4777(18) 0.6580(16) 0.5699(7) 0.0468 1.0000 Uani . U . . . .
C35 C 0.3354(18) 0.4905(16) 0.5682(5) 0.0446 1.0000 Uani . U . . . .
C36 C 0.6731(9) 0.4951(7) 0.8730(3) 0.0370 1.0000 Uani D U . . . .
C37 C 0.7779(10) 0.4128(8) 0.8826(3) 0.0414 1.0000 Uani D U . . . .
C38 C 0.7769(10) 0.3453(8) 0.9268(3) 0.0486 1.0000 Uani D U . . . .
C39 C 0.6750(10) 0.3578(8) 0.9623(3) 0.0531 1.0000 Uani D U . . . .
C40 C 0.5719(10) 0.4371(9) 0.9542(3) 0.0534 1.0000 Uani D U . . . .
C41 C 0.5699(10) 0.5056(8) 0.9103(3) 0.0453 1.0000 Uani D U . . . .
C42 C 0.4459(17) 0.5931(17) 0.9004(6) 0.0495 1.0000 Uani . U . . . .
C43 C 0.4829(17) 0.712(2) 0.9201(9) 0.0641 1.0000 Uani . U . . . .
C44 C 0.321(2) 0.543(2) 0.9253(6) 0.0641 1.0000 Uani D U . . . .
C45 C 0.8802(15) 0.4021(15) 0.8444(6) 0.0403 1.0000 Uani . U . . . .
C46 C 1.009(2) 0.459(2) 0.8623(8) 0.0679 1.0000 Uani . U . . . .
C47 C 0.912(2) 0.2676(17) 0.8350(8) 0.0621 1.0000 Uani . U . . . .
C48 C 0.5503(9) 0.2770(7) 0.7583(4) 0.0512 1.0000 Uani D U . . . .
C49 C 0.4847(10) 0.3202(7) 0.8017(4) 0.0523 1.0000 Uani D U . . . .
C50 C 0.3689(9) 0.3854(7) 0.7918(4) 0.0508 1.0000 Uani D U . . . .
C51 C 0.3197(9) 0.4054(7) 0.7442(4) 0.0513 1.0000 Uani D U . . . .
C52 C 0.3879(10) 0.3617(8) 0.7038(4) 0.0516 1.0000 Uani D U . . . .
C53 C 0.5052(10) 0.2950(7) 0.7084(5) 0.0522 1.0000 Uani D U . . . .
C54 C 0.3808(18) 0.7317(7) 0.7177(6) 0.0534 1.0000 Uani D U . . . .
C55 C 0.3789(17) 0.7339(7) 0.7717(6) 0.0503 1.0000 Uani D U . . . .
C56 C 0.2577(15) 0.7166(7) 0.7963(7) 0.0572 1.0000 Uani D U . . . .
C57 C 0.1400(14) 0.6977(7) 0.7693(6) 0.0624 1.0000 Uani D U . . . .
C58 C 0.1482(18) 0.6970(7) 0.7152(7) 0.0623 1.0000 Uani D U . . . .
C59 C 0.2669(15) 0.7139(7) 0.6908(7) 0.0582 1.0000 Uani D U . . . .
C60 C 0.4839(10) -0.0168(7) 0.6316(5) 0.090(2) 1.0000 Uiso D U . . . .
C61 C 0.4001(13) 0.0276(9) 0.6689(4) 0.090(2) 1.0000 Uiso D U . . . .
C62 C 0.2870(12) 0.0890(8) 0.6549(5) 0.090(2) 1.0000 Uiso D U . . . .
C63 C 0.2579(10) 0.1058(7) 0.6034(5) 0.090(2) 1.0000 Uiso D U . . . .
C64 C 0.3413(13) 0.0606(9) 0.5660(4) 0.090(2) 1.0000 Uiso D U . . . .
C65 C 0.4544(11) -0.0006(8) 0.5801(5) 0.090(2) 1.0000 Uiso D U . . . .
C66 C 0.5069(13) 0.0262(9) 0.8639(6) 0.100(3) 1.0000 Uiso D U . . . .
C67 C 0.5022(13) 0.0911(10) 0.9089(5) 0.100(3) 1.0000 Uiso D U . . . .
C68 C 0.3881(16) 0.1522(9) 0.9219(4) 0.100(3) 1.0000 Uiso D U . . . .
C69 C 0.2788(13) 0.1491(9) 0.8897(6) 0.100(3) 1.0000 Uiso D U . . . .
C70 C 0.2838(13) 0.0842(11) 0.8446(5) 0.100(3) 1.0000 Uiso D U . . . .
C71 C 0.3975(16) 0.0224(9) 0.8317(4) 0.100(3) 1.0000 Uiso D U . . . .
C151 C 0.8459(18) 0.8023(16) 0.9783(7) 0.0404(12) 0.460(13) Uiso D U P 1 2 .
C152 C 0.8642(16) 0.9807(12) 0.9416(7) 0.0404(12) 0.540(13) Uiso D U P 1 1 .
C161 C 1.0674(15) 0.8021(16) 0.9325(8) 0.0404(12) 0.460(13) Uiso D U P 1 2 .
C162 C 0.8996(17) 0.7778(13) 0.9800(6) 0.0404(12) 0.540(13) Uiso D U P 1 1 .
C171 C 0.939(2) 0.9924(11) 0.9434(8) 0.0404(12) 0.460(13) Uiso D U P 1 2 .
C172 C 1.0832(12) 0.8775(15) 0.9305(7) 0.0404(12) 0.540(13) Uiso D U P 1 1 .
C18 C 0.7327(12) 1.0060(11) 0.7410(5) 0.0281(19) 1.0000 Uiso . U . . . .
H31 H 0.803(4) 0.636(3) 0.5831(15) 0.072(11) 1.0000 Uiso . . . . . .
H51 H 0.951(6) 0.947(5) 0.6476(19) 0.100(14) 1.0000 Uiso . . . . . .
H91 H 0.946(3) 0.964(2) 0.8444(10) 0.042(7) 1.0000 Uiso . . . . . .
H111 H 0.793(4) 0.645(3) 0.9145(13) 0.059(9) 1.0000 Uiso . . . . . .
H181 H 0.634(3) 0.956(2) 0.7433(11) 0.043(6) 1.0000 Uiso . . . . . .
H182 H 0.723(3) 1.055(3) 0.7127(11) 0.045(7) 1.0000 Uiso . . . . . .
H183 H 0.733(4) 1.059(3) 0.7757(12) 0.057(8) 1.0000 Uiso . . . . . .
H191 H 0.982(3) 1.048(3) 0.7175(10) 0.036(6) 1.0000 Uiso . . . . . .
H192 H 1.064(3) 0.933(3) 0.7456(13) 0.053(7) 1.0000 Uiso . . . . . .
H193 H 0.992(6) 1.047(5) 0.775(2) 0.106(15) 1.0000 Uiso . . . . . .
H211 H 0.953(6) 0.779(5) 0.480(2) 0.107(14) 1.0000 Uiso . . . . . .
H212 H 0.798(6) 0.761(4) 0.5009(18) 0.091(13) 1.0000 Uiso . . . . . .
H213 H 0.899(4) 0.652(3) 0.5181(13) 0.069(9) 1.0000 Uiso . . . . . .
H221 H 1.163(4) 0.835(3) 0.5290(14) 0.071(9) 1.0000 Uiso . . . . . .
H222 H 1.120(6) 0.720(5) 0.575(2) 0.111(16) 1.0000 Uiso . . . . . .
H223 H 1.145(6) 0.847(5) 0.593(2) 0.099(13) 1.0000 Uiso . . . . . .
H231 H 0.961(5) 0.988(4) 0.5021(16) 0.085(12) 1.0000 Uiso . . . . . .
H232 H 0.963(5) 1.008(4) 0.572(2) 0.097(14) 1.0000 Uiso . . . . . .
H233 H 0.839(4) 0.981(3) 0.5503(13) 0.048(9) 1.0000 Uiso . . . . . .
H261 H 0.489(4) 0.359(4) 0.5368(17) 0.084(11) 1.0000 Uiso . . . . . .
H271 H 0.672(4) 0.211(3) 0.5345(14) 0.071(9) 1.0000 Uiso . . . . . .
H281 H 0.863(4) 0.243(4) 0.5925(16) 0.078(10) 1.0000 Uiso . . . . . .
H301 H 0.881(5) 0.487(5) 0.6864(19) 0.096(13) 1.0000 Uiso . . . . . .
H311 H 1.021(3) 0.320(5) 0.7137(19) 0.119(17) 1.0000 Uiso D . . . . .
H312 H 0.841(6) 0.307(4) 0.7226(19) 0.103(14) 1.0000 Uiso . . . . . .
H313 H 0.962(5) 0.234(4) 0.6679(18) 0.086(12) 1.0000 Uiso . . . . . .
H321 H 1.008(3) 0.523(3) 0.6023(13) 0.056(8) 1.0000 Uiso . . . . . .
H322 H 1.044(4) 0.388(3) 0.6085(16) 0.064(10) 1.0000 Uiso . . . . . .
H323 H 1.102(5) 0.466(4) 0.6602(18) 0.082(11) 1.0000 Uiso . . . . . .
H331 H 0.427(4) 0.560(3) 0.6356(13) 0.056(8) 1.0000 Uiso . . . . . .
H341 H 0.392(5) 0.711(4) 0.5703(18) 0.089(12) 1.0000 Uiso . . . . . .
H342 H 0.525(5) 0.629(4) 0.533(2) 0.094(13) 1.0000 Uiso . . . . . .
H343 H 0.567(4) 0.708(3) 0.5883(12) 0.058(8) 1.0000 Uiso . . . . . .
H351 H 0.290(4) 0.402(3) 0.5853(14) 0.070(10) 1.0000 Uiso . . . . . .
H352 H 0.259(5) 0.543(3) 0.5724(14) 0.068(10) 1.0000 Uiso . . . . . .
H353 H 0.338(6) 0.492(5) 0.529(2) 0.101(14) 1.0000 Uiso . . . . . .
H381 H 0.841(4) 0.290(3) 0.9345(13) 0.060(8) 1.0000 Uiso . . . . . .
H391 H 0.680(5) 0.334(5) 1.0032(18) 0.099(14) 1.0000 Uiso . . . . . .
H401 H 0.499(3) 0.451(3) 0.9867(14) 0.062(9) 1.0000 Uiso . . . . . .
H421 H 0.430(4) 0.592(3) 0.8606(14) 0.059(9) 1.0000 Uiso . . . . . .
H431 H 0.408(6) 0.769(4) 0.9156(18) 0.092(13) 1.0000 Uiso . . . . . .
H432 H 0.490(5) 0.719(5) 0.959(2) 0.103(15) 1.0000 Uiso . . . . . .
H433 H 0.567(6) 0.755(5) 0.900(2) 0.103(14) 1.0000 Uiso . . . . . .
H441 H 0.236(7) 0.603(5) 0.917(2) 0.113(16) 1.0000 Uiso . . . . . .
H442 H 0.335(7) 0.541(6) 0.9663(7) 0.126(18) 1.0000 Uiso D . . . . .
H443 H 0.308(6) 0.448(5) 0.915(2) 0.102(15) 1.0000 Uiso . . . . . .
H451 H 0.861(5) 0.444(4) 0.8072(16) 0.083(11) 1.0000 Uiso . . . . . .
H461 H 1.104(9) 0.447(6) 0.842(3) 0.14(2) 1.0000 Uiso . . . . . .
H462 H 1.044(5) 0.416(4) 0.9046(19) 0.097(13) 1.0000 Uiso . . . . . .
H463 H 0.998(6) 0.544(6) 0.878(2) 0.104(15) 1.0000 Uiso . . . . . .
H471 H 1.002(5) 0.254(5) 0.8039(19) 0.098(15) 1.0000 Uiso . . . . . .
H472 H 0.945(4) 0.226(4) 0.8633(16) 0.070(10) 1.0000 Uiso . . . . . .
H473 H 0.831(6) 0.219(5) 0.822(2) 0.115(17) 1.0000 Uiso . . . . . .
H481 H 0.636(3) 0.228(4) 0.746(2) 0.125(16) 1.0000 Uiso D . . . . .
H491 H 0.529(4) 0.302(4) 0.8396(15) 0.077(10) 1.0000 Uiso . . . . . .
H501 H 0.292(5) 0.430(4) 0.8149(18) 0.092(12) 1.0000 Uiso . . . . . .
H511 H 0.240(4) 0.460(4) 0.741(2) 0.104(15) 1.0000 Uiso . . . . . .
H521 H 0.352(4) 0.377(3) 0.6673(16) 0.076(10) 1.0000 Uiso . . . . . .
H531 H 0.544(4) 0.267(4) 0.6884(15) 0.072(10) 1.0000 Uiso . . . . . .
H541 H 0.464(5) 0.737(4) 0.6947(16) 0.077(11) 1.0000 Uiso . . . . . .
H551 H 0.465(4) 0.754(3) 0.7942(12) 0.051(8) 1.0000 Uiso . . . . . .
H561 H 0.252(7) 0.723(6) 0.839(2) 0.122(17) 1.0000 Uiso . . . . . .
H571 H 0.041(2) 0.695(4) 0.7846(17) 0.094(13) 1.0000 Uiso D . . . . .
H581 H 0.061(4) 0.684(3) 0.6943(15) 0.070(9) 1.0000 Uiso . . . . . .
H591 H 0.263(3) 0.712(3) 0.6492(11) 0.049(7) 1.0000 Uiso . . . . . .
H601 H 0.5717 -0.0656 0.6417 0.108(3) 1.0000 Uiso R . . . . .
H611 H 0.4242 0.0130 0.7087 0.108(3) 1.0000 Uiso R . . . . .
H621 H 0.2241 0.1244 0.6845 0.108(3) 1.0000 Uiso R . . . . .
H631 H 0.1712 0.1560 0.5933 0.108(3) 1.0000 Uiso R . . . . .
H641 H 0.3169 0.0747 0.5262 0.108(3) 1.0000 Uiso R . . . . .
H651 H 0.5166 -0.0370 0.5504 0.108(3) 1.0000 Uiso R . . . . .
H661 H 0.5940 -0.0221 0.8525 0.120(3) 1.0000 Uiso R . . . . .
H671 H 0.5883 0.0905 0.9334 0.120(3) 1.0000 Uiso R . . . . .
H681 H 0.3868 0.1996 0.9577 0.120(3) 1.0000 Uiso R . . . . .
H691 H 0.1920 0.1979 0.9009 0.120(3) 1.0000 Uiso R . . . . .
H701 H 0.1978 0.0851 0.8201 0.120(3) 1.0000 Uiso R . . . . .
H711 H 0.3983 -0.0258 0.7961 0.120(3) 1.0000 Uiso R . . . . .
H1511 H 0.8946 0.8322 1.0127 0.0485(14) 0.460(13) Uiso R . P 1 2 .
H1512 H 0.7551 0.8508 0.9730 0.0485(14) 0.460(13) Uiso R . P 1 2 .
H1513 H 0.8240 0.7097 0.9816 0.0485(14) 0.460(13) Uiso R . P 1 2 .
H1521 H 0.9116 1.0059 0.9770 0.0485(14) 0.540(13) Uiso R . P 1 1 .
H1522 H 0.7583 0.9878 0.9458 0.0485(14) 0.540(13) Uiso R . P 1 1 .
H1523 H 0.8968 1.0382 0.9111 0.0485(14) 0.540(13) Uiso R . P 1 1 .
H1611 H 1.1140 0.8301 0.9677 0.0485(14) 0.460(13) Uiso R . P 1 2 .
H1612 H 1.0386 0.7110 0.9357 0.0485(14) 0.460(13) Uiso R . P 1 2 .
H1613 H 1.1361 0.8120 0.9011 0.0485(14) 0.460(13) Uiso R . P 1 2 .
H1621 H 0.9482 0.8115 1.0137 0.0485(14) 0.540(13) Uiso R . P 1 1 .
H1622 H 0.7938 0.7795 0.9856 0.0485(14) 0.540(13) Uiso R . P 1 1 .
H1623 H 0.9312 0.6884 0.9732 0.0485(14) 0.540(13) Uiso R . P 1 1 .
H1711 H 0.9820 1.0064 0.9808 0.0485(14) 0.460(13) Uiso R . P 1 2 .
H1712 H 0.8562 1.0509 0.9383 0.0485(14) 0.460(13) Uiso R . P 1 2 .
H1713 H 1.0126 1.0099 0.9144 0.0485(14) 0.460(13) Uiso R . P 1 2 .
H1721 H 1.1236 0.9070 0.9666 0.0485(14) 0.540(13) Uiso R . P 1 1 .
H1722 H 1.1148 0.9360 0.9003 0.0485(14) 0.540(13) Uiso R . P 1 1 .
H1723 H 1.1179 0.7896 0.9225 0.0485(14) 0.540(13) Uiso R . P 1 1 .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.2171(12)

loop_
_oxford_twin_element_scale_factors
0.591(4)
0.408(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ca1 . O1 . 2.42(2) yes
Ca1 . N1 . 2.37(2) yes
Ca1 . N2 . 2.36(2) yes
Ca1 . C48 . 2.898(18) yes
Ca1 . C49 . 2.893(19) yes
Ca1 . C50 . 2.860(18) yes
Ca1 . C51 . 2.924(18) yes
Ca1 . C52 . 2.922(19) yes
Ca1 . C53 . 2.956(19) yes
O1 . C1 . 1.351(17) yes
O1 . C13 . 1.340(17) yes
N1 . C2 . 1.399(13) yes
N1 . C24 . 1.410(12) yes
N2 . C12 . 1.371(14) yes
N2 . C36 . 1.426(13) yes
C1 . C2 . 1.390(7) yes
C1 . C6 . 1.378(7) yes
C2 . C3 . 1.419(6) yes
C3 . C4 . 1.405(7) yes
C3 . H31 . 0.99(4) no
C4 . C5 . 1.409(7) yes
C4 . C20 . 1.559(15) yes
C5 . C6 . 1.419(6) yes
C5 . H51 . 1.02(6) no
C6 . C7 . 1.536(15) yes
C7 . C8 . 1.505(16) yes
C7 . C19 . 1.590(17) yes
C7 . C18 . 1.500(18) yes
C8 . C9 . 1.421(7) yes
C8 . C13 . 1.419(7) yes
C9 . C10 . 1.378(6) yes
C9 . H91 . 1.07(3) no
C10 . C11 . 1.427(7) yes
C10 . C14 . 1.513(15) yes
C11 . C12 . 1.430(7) yes
C11 . H111 . 1.17(3) no
C12 . C13 . 1.383(6) yes
C14 . C152 . 1.559(11) yes
C14 . C162 . 1.519(11) yes
C14 . C172 . 1.557(12) yes
C14 . C151 . 1.555(12) yes
C14 . C161 . 1.519(12) yes
C14 . C171 . 1.543(12) yes
C19 . H191 . 0.88(4) no
C19 . H192 . 1.17(3) no
C19 . H193 . 1.01(7) no
C20 . C21 . 1.56(2) yes
C20 . C22 . 1.53(3) yes
C20 . C23 . 1.57(2) yes
C21 . H211 . 1.00(7) no
C21 . H212 . 1.07(8) no
C21 . H213 . 1.21(4) no
C22 . H221 . 1.13(4) no
C22 . H222 . 1.13(7) no
C22 . H223 . 1.00(7) no
C23 . H231 . 1.25(5) no
C23 . H232 . 1.03(6) no
C23 . H233 . 0.80(6) no
C24 . C25 . 1.414(7) yes
C24 . C29 . 1.410(7) yes
C25 . C26 . 1.418(6) yes
C25 . C33 . 1.562(19) yes
C26 . C27 . 1.348(7) yes
C26 . H261 . 1.03(5) no
C27 . C28 . 1.346(7) yes
C27 . H271 . 1.11(4) no
C28 . C29 . 1.422(6) yes
C28 . H281 . 1.08(5) no
C29 . C30 . 1.569(19) yes
C30 . C31 . 1.50(2) yes
C30 . C32 . 1.47(2) yes
C30 . H301 . 1.06(6) no
C31 . H311 . 1.083(8) no
C31 . H312 . 1.18(6) no
C31 . H313 . 1.10(6) no
C32 . H321 . 1.18(4) no
C32 . H322 . 0.87(6) no
C32 . H323 . 1.16(6) no
C33 . C34 . 1.44(2) yes
C33 . C35 . 1.49(2) yes
C33 . H331 . 1.11(4) no
C34 . H341 . 1.06(6) no
C34 . H342 . 1.13(6) no
C34 . H343 . 1.17(5) no
C35 . H351 . 1.19(4) no
C35 . H352 . 0.99(6) no
C35 . H353 . 1.02(6) no
C36 . C37 . 1.436(7) yes
C36 . C41 . 1.432(7) yes
C37 . C38 . 1.386(6) yes
C37 . C45 . 1.443(18) yes
C38 . C39 . 1.394(7) yes
C38 . H381 . 0.92(4) no
C39 . C40 . 1.395(7) yes
C39 . H391 . 1.10(5) no
C40 . C41 . 1.386(6) yes
C40 . H401 . 1.14(4) no
C41 . C42 . 1.62(2) yes
C42 . C43 . 1.49(3) yes
C42 . C44 . 1.53(2) yes
C42 . H421 . 1.05(4) no
C43 . H431 . 1.01(7) no
C43 . H432 . 1.03(7) no
C43 . H433 . 1.11(7) no
C44 . H441 . 1.11(7) no
C44 . H442 . 1.083(8) no
C44 . H443 . 1.12(7) no
C45 . C46 . 1.53(3) yes
C45 . C47 . 1.58(3) yes
C45 . H451 . 1.10(5) no
C46 . H461 . 1.11(10) no
C46 . H462 . 1.26(6) no
C46 . H463 . 1.06(8) no
C47 . H471 . 1.23(6) no
C47 . H472 . 0.94(6) no
C47 . H473 . 1.05(8) no
C48 . C49 . 1.403(7) yes
C48 . C53 . 1.396(7) yes
C48 . H481 . 1.079(8) no
C49 . C50 . 1.410(6) yes
C49 . H491 . 1.10(4) no
C50 . C51 . 1.358(7) yes
C50 . H501 . 1.11(5) no
C51 . C52 . 1.356(7) yes
C51 . H511 . 1.02(5) no
C52 . C53 . 1.413(6) yes
C52 . H521 . 1.04(4) no
C53 . H531 . 0.72(5) no
C54 . C55 . 1.410(16) yes
C54 . C59 . 1.364(17) yes
C54 . H541 . 1.04(6) no
C55 . C56 . 1.398(17) yes
C55 . H551 . 1.08(4) no
C56 . C57 . 1.401(17) yes
C56 . H561 . 1.11(7) no
C57 . C58 . 1.415(16) yes
C57 . H571 . 1.082(8) no
C58 . C59 . 1.373(18) yes
C58 . H581 . 1.05(5) no
C59 . H591 . 1.09(4) no
C60 . C61 . 1.388(3) yes
C60 . C65 . 1.389(3) yes
C60 . H601 . 1.080 no
C61 . C62 . 1.390(3) yes
C61 . H611 . 1.080 no
C62 . C63 . 1.389(3) yes
C62 . H621 . 1.080 no
C63 . C64 . 1.389(3) yes
C63 . H631 . 1.080 no
C64 . C65 . 1.389(3) yes
C64 . H641 . 1.080 no
C65 . H651 . 1.080 no
C66 . C67 . 1.390(4) yes
C66 . C71 . 1.390(4) yes
C66 . H661 . 1.080 no
C67 . C68 . 1.389(4) yes
C67 . H671 . 1.080 no
C68 . C69 . 1.390(4) yes
C68 . H681 . 1.080 no
C69 . C70 . 1.390(4) yes
C69 . H691 . 1.080 no
C70 . C71 . 1.390(4) yes
C70 . H701 . 1.080 no
C71 . H711 . 1.080 no
C151 . H1511 . 1.080 no
C151 . H1512 . 1.080 no
C151 . H1513 . 1.080 no
C152 . H1521 . 1.080 no
C152 . H1522 . 1.080 no
C152 . H1523 . 1.080 no
C161 . H1611 . 1.080 no
C161 . H1612 . 1.080 no
C161 . H1613 . 1.080 no
C162 . H1621 . 1.080 no
C162 . H1622 . 1.080 no
C162 . H1623 . 1.080 no
C171 . H1711 . 1.080 no
C171 . H1712 . 1.080 no
C171 . H1713 . 1.080 no
C172 . H1721 . 1.080 no
C172 . H1722 . 1.080 no
C172 . H1723 . 1.080 no
C18 . H181 . 1.15(3) no
C18 . H182 . 0.93(4) no
C18 . H183 . 1.09(4) no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 . Ca1 . N1 . 67.7(6) yes
O1 . Ca1 . N2 . 68.4(6) yes
N1 . Ca1 . N2 . 125.9(8) yes
O1 . Ca1 . C48 . 150.7(8) yes
N1 . Ca1 . C48 . 104.6(7) yes
N2 . Ca1 . C48 . 98.6(7) yes
O1 . Ca1 . C49 . 150.3(9) yes
N1 . Ca1 . C49 . 132.4(8) yes
N2 . Ca1 . C49 . 82.2(7) yes
C48 . Ca1 . C49 . 28.0(2) yes
O1 . Ca1 . C50 . 152.4(9) yes
N1 . Ca1 . C50 . 137.6(9) yes
N2 . Ca1 . C50 . 93.7(7) yes
C48 . Ca1 . C50 . 48.8(3) yes
C49 . Ca1 . C50 . 28.4(2) yes
O1 . Ca1 . C51 . 152.3(8) yes
N1 . Ca1 . C51 . 113.8(8) yes
N2 . Ca1 . C51 . 119.8(8) yes
C48 . Ca1 . C51 . 57.0(4) yes
C49 . Ca1 . C51 . 49.7(3) yes
O1 . Ca1 . C52 . 152.6(9) yes
N1 . Ca1 . C52 . 90.3(7) yes
N2 . Ca1 . C52 . 138.8(8) yes
C48 . Ca1 . C52 . 48.2(3) yes
C49 . Ca1 . C52 . 57.1(4) yes
O1 . Ca1 . C53 . 150.6(9) yes
N1 . Ca1 . C53 . 84.7(7) yes
N2 . Ca1 . C53 . 126.1(8) yes
C48 . Ca1 . C53 . 27.6(2) yes
C49 . Ca1 . C53 . 49.8(4) yes
C50 . Ca1 . C51 . 27.1(2) yes
C50 . Ca1 . C52 . 47.3(4) yes
C51 . Ca1 . C52 . 26.8(2) yes
C50 . Ca1 . C53 . 57.0(4) yes
C51 . Ca1 . C53 . 49.1(3) yes
C52 . Ca1 . C53 . 27.8(2) yes
Ca1 . O1 . C1 . 118.5(10) yes
Ca1 . O1 . C13 . 116.6(10) yes
C1 . O1 . C13 . 119.0(10) yes
Ca1 . N1 . C2 . 118.3(7) yes
Ca1 . N1 . C24 . 123.7(7) yes
C2 . N1 . C24 . 117.5(8) yes
Ca1 . N2 . C12 . 117.3(7) yes
Ca1 . N2 . C36 . 127.3(8) yes
C12 . N2 . C36 . 115.0(8) yes
O1 . C1 . C2 . 117.4(8) yes
O1 . C1 . C6 . 121.2(8) yes
C2 . C1 . C6 . 121.4(6) yes
N1 . C2 . C1 . 118.0(7) yes
N1 . C2 . C3 . 122.2(7) yes
C1 . C2 . C3 . 119.8(6) yes
C2 . C3 . C4 . 118.0(6) yes
C2 . C3 . H31 . 123(2) no
C4 . C3 . H31 . 119(2) no
C3 . C4 . C5 . 122.8(6) yes
C3 . C4 . C20 . 121.1(8) yes
C5 . C4 . C20 . 116.1(8) yes
C4 . C5 . C6 . 116.9(6) yes
C4 . C5 . H51 . 121(3) no
C6 . C5 . H51 . 122(3) no
C5 . C6 . C1 . 121.1(6) yes
C5 . C6 . C7 . 121.4(8) yes
C1 . C6 . C7 . 117.5(7) yes
C6 . C7 . C8 . 110.1(8) yes
C6 . C7 . C19 . 110.3(10) yes
C8 . C7 . C19 . 113.2(11) yes
C6 . C7 . C18 . 107.1(10) yes
C8 . C7 . C18 . 111.3(10) yes
C19 . C7 . C18 . 104.7(9) yes
C7 . C8 . C9 . 122.4(7) yes
C7 . C8 . C13 . 117.5(7) yes
C9 . C8 . C13 . 120.1(7) yes
C8 . C9 . C10 . 121.1(6) yes
C8 . C9 . H91 . 122.6(16) no
C10 . C9 . H91 . 116.3(16) no
C9 . C10 . C11 . 117.2(6) yes
C9 . C10 . C14 . 121.3(7) yes
C11 . C10 . C14 . 121.4(7) yes
C10 . C11 . C12 . 123.5(7) yes
C10 . C11 . H111 . 121.8(18) no
C12 . C11 . H111 . 114.4(18) no
C11 . C12 . N2 . 124.1(7) yes
C11 . C12 . C13 . 116.9(6) yes
N2 . C12 . C13 . 119.1(8) yes
C8 . C13 . C12 . 121.2(6) yes
C8 . C13 . O1 . 120.3(8) yes
C12 . C13 . O1 . 118.5(9) yes
C10 . C14 . C152 . 102.1(10) yes
C10 . C14 . C162 . 114.4(10) yes
C152 . C14 . C162 . 111.3(8) yes
C10 . C14 . C172 . 109.7(10) yes
C152 . C14 . C172 . 108.2(8) yes
C162 . C14 . C172 . 110.8(8) yes
C10 . C14 . C151 . 107.8(11) yes
C10 . C14 . C161 . 99.3(11) yes
C151 . C14 . C161 . 111.5(8) yes
C10 . C14 . C171 . 116.5(11) yes
C151 . C14 . C171 . 109.4(8) yes
C161 . C14 . C171 . 112.0(9) yes
C7 . C19 . H191 . 117(2) no
C7 . C19 . H192 . 106.6(17) no
H191 . C19 . H192 . 112(3) no
C7 . C19 . H193 . 115(4) no
H191 . C19 . H193 . 105(4) no
H192 . C19 . H193 . 100(4) no
C4 . C20 . C21 . 113.2(12) yes
C4 . C20 . C22 . 109.2(12) yes
C21 . C20 . C22 . 107.4(16) yes
C4 . C20 . C23 . 111.0(12) yes
C21 . C20 . C23 . 104.7(13) yes
C22 . C20 . C23 . 111.2(17) yes
C20 . C21 . H211 . 110(4) no
C20 . C21 . H212 . 119(3) no
H211 . C21 . H212 . 108(4) no
C20 . C21 . H213 . 114(2) no
H211 . C21 . H213 . 111(4) no
H212 . C21 . H213 . 94(4) no
C20 . C22 . H221 . 120(3) no
C20 . C22 . H222 . 111(3) no
H221 . C22 . H222 . 108(4) no
C20 . C22 . H223 . 119(3) no
H221 . C22 . H223 . 103(4) no
H222 . C22 . H223 . 92(5) no
C20 . C23 . H231 . 111(3) no
C20 . C23 . H232 . 103(3) no
H231 . C23 . H232 . 108(4) no
C20 . C23 . H233 . 116(3) no
H231 . C23 . H233 . 117(3) no
H232 . C23 . H233 . 100(4) no
N1 . C24 . C25 . 122.3(8) yes
N1 . C24 . C29 . 119.0(8) yes
C25 . C24 . C29 . 118.4(7) yes
C24 . C25 . C26 . 119.5(6) yes
C24 . C25 . C33 . 120.0(8) yes
C26 . C25 . C33 . 120.5(9) yes
C25 . C26 . C27 . 119.8(6) yes
C25 . C26 . H261 . 113(2) no
C27 . C26 . H261 . 127(3) no
C26 . C27 . C28 . 123.0(7) yes
C26 . C27 . H271 . 118(2) no
C28 . C27 . H271 . 118(2) no
C27 . C28 . C29 . 119.5(6) yes
C27 . C28 . H281 . 124(2) no
C29 . C28 . H281 . 116(2) no
C28 . C29 . C24 . 119.7(6) yes
C28 . C29 . C30 . 120.2(9) yes
C24 . C29 . C30 . 120.0(8) yes
C29 . C30 . C31 . 109.2(12) yes
C29 . C30 . C32 . 109.0(13) yes
C31 . C30 . C32 . 110.2(17) yes
C29 . C30 . H301 . 106(3) no
C31 . C30 . H301 . 111(3) no
C32 . C30 . H301 . 111(3) no
C30 . C31 . H311 . 106(3) no
C30 . C31 . H312 . 103(3) no
H311 . C31 . H312 . 109(4) no
C30 . C31 . H313 . 110(3) no
H311 . C31 . H313 . 99(4) no
H312 . C31 . H313 . 128(4) no
C30 . C32 . H321 . 115(3) no
C30 . C32 . H322 . 116(3) no
H321 . C32 . H322 . 100(3) no
C30 . C32 . H323 . 103(3) no
H321 . C32 . H323 . 108(3) no
H322 . C32 . H323 . 115(4) no
C25 . C33 . C34 . 114.8(14) yes
C25 . C33 . C35 . 108.8(12) yes
C34 . C33 . C35 . 108.8(13) yes
C25 . C33 . H331 . 104(2) no
C34 . C33 . H331 . 111(2) no
C35 . C33 . H331 . 110(2) no
C33 . C34 . H341 . 110(3) no
C33 . C34 . H342 . 102(3) no
H341 . C34 . H342 . 122(4) no
C33 . C34 . H343 . 113(2) no
H341 . C34 . H343 . 111(3) no
H342 . C34 . H343 . 100(3) no
C33 . C35 . H351 . 119(2) no
C33 . C35 . H352 . 108(3) no
H351 . C35 . H352 . 100(3) no
C33 . C35 . H353 . 116(4) no
H351 . C35 . H353 . 113(4) no
H352 . C35 . H353 . 97(4) no
N2 . C36 . C37 . 123.2(8) yes
N2 . C36 . C41 . 118.4(8) yes
C37 . C36 . C41 . 118.3(7) yes
C36 . C37 . C38 . 120.0(6) yes
C36 . C37 . C45 . 117.7(8) yes
C38 . C37 . C45 . 122.3(9) yes
C37 . C38 . C39 . 120.2(7) yes
C37 . C38 . H381 . 123(2) no
C39 . C38 . H381 . 116(2) no
C38 . C39 . C40 . 121.2(8) yes
C38 . C39 . H391 . 126(3) no
C40 . C39 . H391 . 110(3) no
C39 . C40 . C41 . 120.0(6) yes
C39 . C40 . H401 . 117.6(20) no
C41 . C40 . H401 . 122(2) no
C36 . C41 . C40 . 120.3(6) yes
C36 . C41 . C42 . 120.5(9) yes
C40 . C41 . C42 . 119.2(9) yes
C41 . C42 . C43 . 107.8(13) yes
C41 . C42 . C44 . 110.2(14) yes
C43 . C42 . C44 . 113.2(16) yes
C41 . C42 . H421 . 105(2) no
C43 . C42 . H421 . 113(2) no
C44 . C42 . H421 . 107(2) no
C42 . C43 . H431 . 111(3) no
C42 . C43 . H432 . 116(3) no
H431 . C43 . H432 . 97(4) no
C42 . C43 . H433 . 115(3) no
H431 . C43 . H433 . 104(4) no
H432 . C43 . H433 . 112(4) no
C42 . C44 . H441 . 109(3) no
C42 . C44 . H442 . 109(4) no
H441 . C44 . H442 . 109(5) no
C42 . C44 . H443 . 110(3) no
H441 . C44 . H443 . 116(5) no
H442 . C44 . H443 . 104(5) no
C37 . C45 . C46 . 111.2(14) yes
C37 . C45 . C47 . 109.5(13) yes
C46 . C45 . C47 . 106.9(16) yes
C37 . C45 . H451 . 117(3) no
C46 . C45 . H451 . 104(3) no
C47 . C45 . H451 . 108(3) no
C45 . C46 . H461 . 123(5) no
C45 . C46 . H462 . 110(3) no
H461 . C46 . H462 . 97(5) no
C45 . C46 . H463 . 115(3) no
H461 . C46 . H463 . 113(5) no
H462 . C46 . H463 . 92(4) no
C45 . C47 . H471 . 112(3) no
C45 . C47 . H472 . 116(3) no
H471 . C47 . H472 . 101(4) no
C45 . C47 . H473 . 114(3) no
H471 . C47 . H473 . 107(4) no
H472 . C47 . H473 . 106(4) no
Ca1 . C48 . C49 . 75.8(6) yes
Ca1 . C48 . C53 . 78.5(6) yes
C49 . C48 . C53 . 123.3(8) yes
Ca1 . C48 . H481 . 115(3) no
C49 . C48 . H481 . 144(4) no
C53 . C48 . H481 . 93(4) no
C48 . C49 . Ca1 . 76.2(6) yes
C48 . C49 . C50 . 115.4(6) yes
Ca1 . C49 . C50 . 74.5(5) yes
C48 . C49 . H491 . 118(2) no
Ca1 . C49 . H491 . 117(2) no
C50 . C49 . H491 . 127(2) no
C49 . C50 . Ca1 . 77.1(5) yes
C49 . C50 . C51 . 124.1(7) yes
Ca1 . C50 . C51 . 79.1(6) yes
C49 . C50 . H501 . 136(3) no
Ca1 . C50 . H501 . 117(3) no
C51 . C50 . H501 . 99(3) no
C50 . C51 . Ca1 . 73.8(6) yes
C50 . C51 . C52 . 117.7(8) yes
Ca1 . C51 . C52 . 76.5(6) yes
C50 . C51 . H511 . 119(3) no
Ca1 . C51 . H511 . 113(3) no
C52 . C51 . H511 . 123(3) no
C51 . C52 . Ca1 . 76.7(6) yes
C51 . C52 . C53 . 123.9(7) yes
Ca1 . C52 . C53 . 77.4(5) yes
C51 . C52 . H521 . 118(2) no
Ca1 . C52 . H521 . 119(2) no
C53 . C52 . H521 . 118(2) no
C52 . C53 . C48 . 115.6(6) yes
C52 . C53 . Ca1 . 74.8(5) yes
C48 . C53 . Ca1 . 73.9(6) yes
C52 . C53 . H531 . 129(3) no
C48 . C53 . H531 . 116(3) no
Ca1 . C53 . H531 . 122(3) no
C55 . C54 . C59 . 120.3(20) yes
C55 . C54 . H541 . 126(3) no
C59 . C54 . H541 . 114(3) no
C54 . C55 . C56 . 118.0(18) yes
C54 . C55 . H551 . 122(2) no
C56 . C55 . H551 . 119(2) no
C55 . C56 . C57 . 122.4(16) yes
C55 . C56 . H561 . 120(4) no
C57 . C56 . H561 . 118(4) no
C56 . C57 . C58 . 117.0(17) yes
C56 . C57 . H571 . 127(3) no
C58 . C57 . H571 . 115(3) no
C57 . C58 . C59 . 120.9(18) yes
C57 . C58 . H581 . 118(3) no
C59 . C58 . H581 . 121(3) no
C58 . C59 . C54 . 121.4(18) yes
C58 . C59 . H591 . 116(2) no
C54 . C59 . H591 . 123(2) no
C61 . C60 . C65 . 120.1(3) yes
C61 . C60 . H601 . 121.1 no
C65 . C60 . H601 . 118.8 no
C60 . C61 . C62 . 120.0(3) yes
C60 . C61 . H611 . 118.9 no
C62 . C61 . H611 . 121.1 no
C61 . C62 . C63 . 120.0(3) yes
C61 . C62 . H621 . 118.9 no
C63 . C62 . H621 . 121.2 no
C62 . C63 . C64 . 120.1(3) yes
C62 . C63 . H631 . 118.8 no
C64 . C63 . H631 . 121.1 no
C63 . C64 . C65 . 120.0(3) yes
C63 . C64 . H641 . 118.9 no
C65 . C64 . H641 . 121.1 no
C64 . C65 . C60 . 120.0(3) yes
C64 . C65 . H651 . 118.8 no
C60 . C65 . H651 . 121.2 no
C67 . C66 . C71 . 120.0(5) yes
C67 . C66 . H661 . 122.0 no
C71 . C66 . H661 . 117.9 no
C66 . C67 . C68 . 120.0(5) yes
C66 . C67 . H671 . 118.0 no
C68 . C67 . H671 . 122.0 no
C67 . C68 . C69 . 120.0(5) yes
C67 . C68 . H681 . 118.1 no
C69 . C68 . H681 . 121.9 no
C68 . C69 . C70 . 119.9(5) yes
C68 . C69 . H691 . 118.0 no
C70 . C69 . H691 . 122.1 no
C69 . C70 . C71 . 120.2(5) yes
C69 . C70 . H701 . 117.9 no
C71 . C70 . H701 . 121.9 no
C70 . C71 . C66 . 119.8(5) yes
C70 . C71 . H711 . 118.1 no
C66 . C71 . H711 . 122.0 no
C14 . C151 . H1511 . 102.7 no
C14 . C151 . H1512 . 99.9 no
H1511 . C151 . H1512 . 109.5 no
C14 . C151 . H1513 . 124.8 no
H1511 . C151 . H1513 . 109.5 no
H1512 . C151 . H1513 . 109.5 no
C14 . C152 . H1521 . 97.7 no
C14 . C152 . H1522 . 120.7 no
H1521 . C152 . H1522 . 109.5 no
C14 . C152 . H1523 . 109.2 no
H1521 . C152 . H1523 . 109.5 no
H1522 . C152 . H1523 . 109.5 no
C14 . C161 . H1611 . 103.5 no
C14 . C161 . H1612 . 98.9 no
H1611 . C161 . H1612 . 109.5 no
C14 . C161 . H1613 . 125.1 no
H1611 . C161 . H1613 . 109.5 no
H1612 . C161 . H1613 . 109.5 no
C14 . C162 . H1621 . 108.6 no
C14 . C162 . H1622 . 107.7 no
H1621 . C162 . H1622 . 109.5 no
C14 . C162 . H1623 . 112.1 no
H1621 . C162 . H1623 . 109.5 no
H1622 . C162 . H1623 . 109.5 no
C14 . C171 . H1711 . 107.0 no
C14 . C171 . H1712 . 123.5 no
H1711 . C171 . H1712 . 109.5 no
C14 . C171 . H1713 . 96.9 no
H1711 . C171 . H1713 . 109.5 no
H1712 . C171 . H1713 . 109.5 no
C14 . C172 . H1721 . 110.4 no
C14 . C172 . H1722 . 115.8 no
H1721 . C172 . H1722 . 109.5 no
C14 . C172 . H1723 . 101.8 no
H1721 . C172 . H1723 . 109.5 no
H1722 . C172 . H1723 . 109.5 no
C7 . C18 . H181 . 109.0(17) no
C7 . C18 . H182 . 122(2) no
H181 . C18 . H182 . 104(3) no
C7 . C18 . H183 . 108(2) no
H181 . C18 . H183 . 104(3) no
H182 . C18 . H183 . 109(2) no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C30 . H301 . C2 . 126(4) 1.063 2.517 3.255(18) yes
C34 . H343 . C3 . 144(2) 1.169 2.504 3.520(18) yes
C43 . H433 . C11 . 138(4) 1.113 2.483 3.392(18) yes


# start Validation Reply Form
_vrf_RINTA01_I                   
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: The useful Rint for Laue neutron data is the merging
R for 4 sigma, in this case it is 10.7(7.4) which is suitable, 
if a little elevated beyond the usual value.  
;
_vrf_PLAT043_I                   
;
PROBLEM: Calculated and Reported Mol. Weight Differ by ..    1023.50 Check 
RESPONSE: This is a checkcif problem
;
_vrf_PLAT046_I                   
;
PROBLEM: Reported Z, MW and D(calc) are Inconsistent ....      0.000 Check 
RESPONSE: This is a checkcif problem
;
_vrf_PLAT090_I                   
;
PROBLEM: Poor Data / Parameter Ratio (Zmax > 18) ........       2.58 Note  
RESPONSE: The data are sufficient to support this model.  
standard uncertainties will rise where the data are insufficient to 
define the model as presented.  this is why a mixed model iso/aniso
has been employed
;
_vrf_PLAT213_I                   
;
PROBLEM: Atom C23             has ADP max/min Ratio .....        8.1 prolat
RESPONSE: unresolved disorder of methyl group
;
_vrf_PLAT350_I                   
;
PROBLEM: Short  C-H (X0.96,N1.08A)  C53      - H531     .       0.73 Ang.  
RESPONSE: This is a key structural element and no restraints 
have been applied in this area.  The large SU  is indicative 
of uncertainty regarding the location which may be affected by 
in plane rotational disorder
;
_vrf_PLAT020_I                   
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.239 Report
RESPONSE: The useful Rint for Laue neutron data is the merging
R for 4 sigma, in this case it is 10.7(7.4) which is suitable, 
if a little elevated beyond the usual value.  
;
_vrf_PLAT201_I                   
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......          4 Report
RESPONSE: C(18) and three disordered methyl groups are
modelled isotropically.  C(18) was poorly modelled 
anisotropically with NPD displacements - this may be an 
artefact due to the merohedral twinning - the atom lies on an approximate 2-fold in the structure and the twinning is an exact
2-fold
;
_vrf_PLAT341_I                   
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01687 Ang.  
RESPONSE: This is a structure from Laue neutron diffraction.  
Crystals gives and average bond precision of 0.012.  is this 
an artefact of non-CRYSTALS assumptions?
;
_vrf_PLAT410_I                   
;
PROBLEM: Short Intra H...H Contact  H481     ..H531     .       1.82 Ang.  
RESPONSE: These atoms are at the heart of the structure and it has
been preferred not to over restrain.  Th SUs reflect uncertainty from the refinement.  It is possible that the merohedral twinning 
gives rise to artefacts.
;
_vrf_PLAT202_I                   
;
PROBLEM: Isotropic non-H Atoms in Anion/Solvent .........         12 Check 
RESPONSE: This is the best model with limited data
;
_vrf_PLAT220_I                   
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        4.0 Ratio 
RESPONSE: this is due to disorder of the isopropyl groups
which have been modelled as single sites rather than 
disordered, for which these data are insufficient
;
_vrf_PLAT242_I                   
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        C30 Check 
RESPONSE: C30 is the fixed atom of an isopropyl where the 
terminal methyls are modelled as single site rather than 
disordered, for which these data are insufficient. hence Ueq
which is not really a proper number is larger for the methyls
;
_vrf_PLAT250_I                   
;
PROBLEM: Large U3/U1 Ratio for Average U(i,j) Tensor ....        3.3 Note  
RESPONSE: isopropyl groups have been modelled with the terminal
methyls are  as single site rather than disordered, where these 
data are insufficient 
;
_vrf_PLAT351_I                   
;
PROBLEM: Long   C-H (X0.96,N1.08A)  C23      - H231     .       1.24 Ang.  
RESPONSE: a choice not to over restrain the model has been made
other choices are possible.  this serves to remind us that we are
working with a model which is fitted to the measured data
;
_vrf_PLAT413_I                   
;
PROBLEM: Short Inter XH3 .. XHn     H461     ..H501     .       2.04 Ang.  
RESPONSE: This tolerance should perhaps be adjusted for neutron 
data where the hydrogens are more realistically modelled at greater 
distance from the carbon
;
_vrf_PLAT745_I                   
;
PROBLEM: D-H     Calc     1.06(6), Rep     1.06300 ......    Missing s.u.  
RESPONSE: The value is calculated with its SU in the bond length 
table 
;
# end Validation Reply Form
####################################################################### 
# 
# 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_53jhjh20mono
_database_code_depnum_ccdc_archive 'CCDC 2083000'
loop_
_audit_author_name
_audit_author_address
'Jamie Hicks'
;Australian National University
United Kingdom
;
_audit_update_record             
;
2021-06-12 deposited with the CCDC.	2021-06-14 downloaded from the CCDC.
;
_audit_creation_date             2021-06-09
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C59 H74 Ca N2 O, 2(C6 H6)'
_chemical_formula_sum            'C71 H86 Ca N2 O'
_chemical_formula_weight         1023.49
_chemical_absolute_configuration ?
_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 0.0181 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'
N N 0.0311 0.0180 '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'
Ca Ca 0.3641 1.2855 '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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   10.11790(10)
_cell_length_b                   11.36910(10)
_cell_length_c                   26.1145(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.0050(10)
_cell_angle_gamma                90
_cell_volume                     3003.99(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11178
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      73.6550
_cell_measurement_theta_min      5.1510
_shelx_estimated_absorpt_T_max   0.919
_shelx_estimated_absorpt_T_min   0.783
_exptl_absorpt_coefficient_mu    1.224
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90514
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.36a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.132
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1108
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_av_unetI/netI     0.0415
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            19970
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.744
_diffrn_reflns_theta_min         3.888
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean 8.1297
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.867
_reflns_Friedel_fraction_full    0.988
_reflns_Friedel_fraction_max     0.952
_reflns_number_gt                11596
_reflns_number_total             11788
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.342
_refine_diff_density_min         -0.393
_refine_diff_density_rms         0.034
_refine_ls_abs_structure_details 
;
 Flack x determined using 5189 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.234(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     724
_refine_ls_number_reflns         11788
_refine_ls_number_restraints     127
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0472
_refine_ls_restrained_S_all      1.043
_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)+(0.0545P)²+1.8650P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1178
_refine_ls_wR_factor_ref         0.1187
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.5367(18)
 0.4633(18)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C14-C15 = C14-C16 = C14-C17 = C14-C15A = C14-C16A = C14-C17A
 1.53 with sigma of 0.008
 C15-C16 = C16-C17 = C17-C15 = C15A-C16A = C16A-C17A = C17A-C15A
 2.5 with sigma of 0.008
4. Uiso/Uaniso restraints and constraints
C14 \\sim C15 \\sim C16 \\sim C17 \\sim C15A \\sim C16A \\sim C17A: within 2A
with sigma of 0.005 and sigma for terminal atoms of 0.01 within 2A
C66 \\sim C67 \\sim C68 \\sim C69 \\sim C70 \\sim C71: within 2A with sigma of
0.005 and sigma for terminal atoms of 0.01 within 2A
Uanis(C16) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
5. Others
 Sof(C16A)=Sof(H16D)=Sof(H16E)=Sof(H16F)=Sof(C15A)=Sof(H15D)=Sof(H15E)=
 Sof(H15F)=Sof(C17A)=Sof(H17D)=Sof(H17E)=Sof(H17F)=1-FVAR(1)
 Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(H16C)=Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(H15C)=
 Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C30(H30), C45(H45), C33(H33), C42(H42)
6.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C55(H55), C9(H9), C3(H3), C51(H51), C56(H56), C11(H11), C57(H57),
 C50(H50), C59(H59), C70(H70), C71(H71), C58(H58), C62(H62), C49(H49), C52(H52),
  C54(H54), C61(H61), C53(H53), C28(H28), C26(H26), C48(H48), C60(H60),
 C38(H38), C40(H40), C69(H69), C66(H66), C27(H27), C63(H63), C65(H65), C39(H39),
  C64(H64), C68(H68), C67(H67)
6.c Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C32(H32A,H32B,H32C), C44(H44A,H44B,
 H44C), C46(H46A,H46B,H46C), C21(H21A,H21B,H21C), C35(H35A,H35B,H35C), C43(H43A,
 H43B,H43C), C16(H16A,H16B,H16C), C22(H22A,H22B,H22C), C15(H15A,H15B,H15C),
 C34(H34A,H34B,H34C), C31(H31A,H31B,H31C), C47(H47A,H47B,H47C), C17(H17A,H17B,
 H17C), C23(H23A,H23B,H23C), C16A(H16D,H16E,H16F), C15A(H15D,H15E,H15F),
 C17A(H17D,H17E,H17F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Ca1 Ca 0.57287(7) 0.53607(7) 0.74856(4) 0.01780(15) Uani 1 1 d . . . . .
O1 O 0.7034(3) 0.7054(2) 0.74639(13) 0.0160(5) Uani 1 1 d . . . . .
N1 N 0.6682(4) 0.5604(3) 0.66765(14) 0.0169(8) Uani 1 1 d . . . . .
N2 N 0.6698(4) 0.5691(4) 0.82865(15) 0.0186(8) Uani 1 1 d . . . . .
C13 C 0.7638(5) 0.7447(4) 0.79172(16) 0.0163(9) Uani 1 1 d . . . . .
C6 C 0.8379(5) 0.8413(4) 0.69718(17) 0.0175(9) Uani 1 1 d . . . . .
C8 C 0.8357(5) 0.8479(4) 0.79250(17) 0.0172(9) Uani 1 1 d . . . . .
C18 C 0.7289(5) 1.0063(4) 0.7422(2) 0.0299(11) Uani 1 1 d . . . . .
H18A H 0.646439 0.961465 0.745039 0.045 Uiso 1 1 calc R U . . .
H18B H 0.729822 1.049427 0.709754 0.045 Uiso 1 1 calc R U . . .
H18C H 0.734945 1.062070 0.770755 0.045 Uiso 1 1 calc R U . . .
C12 C 0.7440(5) 0.6709(4) 0.83416(17) 0.0182(9) Uani 1 1 d . . . . .
C7 C 0.8474(4) 0.9212(4) 0.74409(19) 0.0200(8) Uani 1 1 d . . . . .
C36 C 0.6680(5) 0.4970(4) 0.87328(17) 0.0201(10) Uani 1 1 d . . . . .
C37 C 0.7691(5) 0.4148(5) 0.88194(19) 0.0254(11) Uani 1 1 d . . . . .
C10 C 0.8729(5) 0.8150(5) 0.88331(18) 0.0213(10) Uani 1 1 d . . . . .
C29 C 0.7853(5) 0.3956(4) 0.62746(19) 0.0207(10) Uani 1 1 d . . . . .
C5 C 0.8948(5) 0.8676(4) 0.64998(17) 0.0206(10) Uani 1 1 d . . . . .
H5 H 0.945394 0.937595 0.646479 0.025 Uiso 1 1 calc R U . . .
C30 C 0.9044(5) 0.4126(5) 0.6621(2) 0.0270(11) Uani 1 1 d . . . . .
H30 H 0.885110 0.480401 0.685322 0.032 Uiso 1 1 calc R U . . .
C55 C 0.3748(7) 0.7324(6) 0.7702(2) 0.0353(14) Uani 1 1 d . . . . .
H55 H 0.452469 0.745844 0.789809 0.042 Uiso 1 1 calc R U . . .
C9 C 0.8904(5) 0.8828(4) 0.83943(17) 0.0218(10) Uani 1 1 d . . . . .
H9 H 0.939968 0.953651 0.841318 0.026 Uiso 1 1 calc R U . . .
C2 C 0.7437(5) 0.6594(4) 0.65968(17) 0.0151(9) Uani 1 1 d . . . . .
C4 C 0.8795(5) 0.7938(4) 0.60773(17) 0.0190(9) Uani 1 1 d . . . . .
C3 C 0.8062(5) 0.6911(4) 0.61322(18) 0.0189(9) Uani 1 1 d . . . . .
H3 H 0.797840 0.640027 0.584598 0.023 Uiso 1 1 calc R U . . .
C24 C 0.6756(5) 0.4721(4) 0.62911(17) 0.0178(9) Uani 1 1 d . . . . .
C51 C 0.3218(5) 0.4042(5) 0.7458(4) 0.0478(16) Uani 1 1 d . . . . .
H51 H 0.242741 0.447759 0.740849 0.057 Uiso 1 1 calc R U . . .
C19 C 0.9753(5) 0.9922(4) 0.7431(2) 0.0285(10) Uani 1 1 d . . . . .
H19A H 0.979320 1.043045 0.773380 0.043 Uiso 1 1 calc R U . . .
H19B H 0.977830 1.040703 0.712109 0.043 Uiso 1 1 calc R U . . .
H19C H 1.051056 0.938442 0.743232 0.043 Uiso 1 1 calc R U . . .
C1 C 0.7639(5) 0.7386(4) 0.70016(16) 0.0161(9) Uani 1 1 d . . . . .
C45 C 0.8801(6) 0.3970(5) 0.8440(2) 0.0322(12) Uani 1 1 d . . . . .
H45 H 0.852099 0.431966 0.810573 0.039 Uiso 1 1 calc R U . . .
C56 C 0.2567(8) 0.7153(7) 0.7947(2) 0.0480(17) Uani 1 1 d . . . . .
H56 H 0.252739 0.716497 0.831003 0.058 Uiso 1 1 calc R U . . .
C41 C 0.5634(5) 0.5075(5) 0.90963(17) 0.0284(12) Uani 1 1 d . . . . .
C11 C 0.8021(5) 0.7109(5) 0.88031(18) 0.0222(10) Uani 1 1 d . . . . .
H11 H 0.792179 0.664582 0.910353 0.027 Uiso 1 1 calc R U . . .
C57 C 0.1429(7) 0.6963(7) 0.7664(3) 0.0516(19) Uani 1 1 d . . . . .
H57 H 0.060748 0.684981 0.783309 0.062 Uiso 1 1 calc R U . . .
C50 C 0.3675(7) 0.3845(6) 0.7945(3) 0.0434(16) Uani 1 1 d . . . . .
H50 H 0.319933 0.413739 0.823196 0.052 Uiso 1 1 calc R U . . .
C59 C 0.2667(7) 0.7105(6) 0.6899(2) 0.0449(17) Uani 1 1 d . . . . .
H59 H 0.269423 0.708498 0.653527 0.054 Uiso 1 1 calc R U . . .
C32 C 1.0273(6) 0.4432(6) 0.6312(2) 0.0354(13) Uani 1 1 d . . . . .
H32A H 1.100338 0.461317 0.654538 0.053 Uiso 1 1 calc R U . . .
H32B H 1.009116 0.511852 0.609566 0.053 Uiso 1 1 calc R U . . .
H32C H 1.051624 0.376269 0.609500 0.053 Uiso 1 1 calc R U . . .
C70 C 0.2839(14) 0.0859(9) 0.8464(4) 0.082(2) Uani 1 1 d . U . . .
H70 H 0.208927 0.084061 0.824498 0.098 Uiso 1 1 calc R U . . .
C33 C 0.4525(5) 0.5390(5) 0.59393(17) 0.0267(10) Uani 1 1 d . . . . .
H33 H 0.429002 0.555627 0.630406 0.032 Uiso 1 1 calc R U . . .
C71 C 0.3972(14) 0.0219(9) 0.8340(4) 0.084(2) Uani 1 1 d . U . . .
H71 H 0.397961 -0.026074 0.804246 0.101 Uiso 1 1 calc R U . . .
C58 C 0.1486(7) 0.6937(6) 0.7145(3) 0.0459(16) Uani 1 1 d . . . . .
H58 H 0.070532 0.680326 0.695136 0.055 Uiso 1 1 calc R U . . .
C62 C 0.2872(10) 0.0870(7) 0.6533(4) 0.062(2) Uani 1 1 d . . . . .
H62 H 0.228940 0.116663 0.678707 0.075 Uiso 1 1 calc R U . . .
C49 C 0.4820(8) 0.3224(6) 0.8017(2) 0.0441(16) Uani 1 1 d . . . . .
H49 H 0.513740 0.307933 0.835305 0.053 Uiso 1 1 calc R U . . .
C52 C 0.3888(8) 0.3618(7) 0.7047(3) 0.049(2) Uani 1 1 d . . . . .
H52 H 0.355107 0.374467 0.671196 0.059 Uiso 1 1 calc R U . . .
C14 C 0.9326(6) 0.8555(5) 0.93453(18) 0.0354(12) Uani 1 1 d D U . . .
C54 C 0.3824(6) 0.7303(6) 0.7171(2) 0.0359(14) Uani 1 1 d . . . . .
H54 H 0.464166 0.741960 0.699977 0.043 Uiso 1 1 calc R U . . .
C61 C 0.4015(12) 0.0263(8) 0.6667(3) 0.072(3) Uani 1 1 d . . . . .
H61 H 0.423631 0.017700 0.701890 0.087 Uiso 1 1 calc R U . . .
C44 C 0.3196(6) 0.5458(9) 0.9239(3) 0.0555(19) Uani 1 1 d . . . . .
H44A H 0.308371 0.462139 0.915864 0.083 Uiso 1 1 calc R U . . .
H44B H 0.245223 0.590421 0.909718 0.083 Uiso 1 1 calc R U . . .
H44C H 0.322404 0.556270 0.961103 0.083 Uiso 1 1 calc R U . . .
C53 C 0.5039(9) 0.3012(6) 0.7111(3) 0.053(2) Uani 1 1 d . . . . .
H53 H 0.551481 0.273006 0.682193 0.064 Uiso 1 1 calc R U . . .
C46 C 1.0069(7) 0.4588(7) 0.8610(3) 0.054(2) Uani 1 1 d . . . . .
H46A H 0.989821 0.543205 0.865021 0.081 Uiso 1 1 calc R U . . .
H46B H 1.075773 0.446979 0.835167 0.081 Uiso 1 1 calc R U . . .
H46C H 1.036260 0.425998 0.893797 0.081 Uiso 1 1 calc R U . . .
C21 C 0.8935(8) 0.7533(6) 0.5118(2) 0.0453(17) Uani 1 1 d . . . . .
H21A H 0.798177 0.765953 0.508092 0.068 Uiso 1 1 calc R U . . .
H21B H 0.910597 0.669874 0.518517 0.068 Uiso 1 1 calc R U . . .
H21C H 0.938368 0.776745 0.480113 0.068 Uiso 1 1 calc R U . . .
C20 C 0.9457(6) 0.8273(5) 0.55646(18) 0.0264(11) Uani 1 1 d . . . . .
C35 C 0.3299(6) 0.4881(6) 0.5684(2) 0.0388(13) Uani 1 1 d . . . . .
H35A H 0.345479 0.480187 0.531532 0.058 Uiso 1 1 calc R U . . .
H35B H 0.254637 0.540738 0.574210 0.058 Uiso 1 1 calc R U . . .
H35C H 0.310505 0.410626 0.583054 0.058 Uiso 1 1 calc R U . . .
C43 C 0.4774(7) 0.7157(7) 0.9184(3) 0.0478(16) Uani 1 1 d . . . . .
H43A H 0.497883 0.714983 0.955042 0.072 Uiso 1 1 calc R U . . .
H43B H 0.399632 0.765104 0.912258 0.072 Uiso 1 1 calc R U . . .
H43C H 0.552977 0.747436 0.899365 0.072 Uiso 1 1 calc R U . . .
C28 C 0.7857(5) 0.3016(5) 0.5932(2) 0.0298(11) Uani 1 1 d . . . . .
H28 H 0.859958 0.250525 0.592144 0.036 Uiso 1 1 calc R U . . .
C26 C 0.5743(5) 0.3585(5) 0.56119(19) 0.0310(11) Uani 1 1 d . . . . .
H26 H 0.502919 0.345834 0.538206 0.037 Uiso 1 1 calc R U . . .
C48 C 0.5506(6) 0.2813(5) 0.7601(4) 0.053(2) Uani 1 1 d . . . . .
H48 H 0.630589 0.238942 0.765010 0.063 Uiso 1 1 calc R U . . .
C16 C 0.9001(12) 0.7764(9) 0.9794(3) 0.056(3) Uani 0.688(10) 1 d D U P A 1
H16A H 0.940674 0.699120 0.974141 0.085 Uiso 0.688(10) 1 calc R U P A 1
H16B H 0.803984 0.767537 0.982104 0.085 Uiso 0.688(10) 1 calc R U P A 1
H16C H 0.934461 0.811449 1.010993 0.085 Uiso 0.688(10) 1 calc R U P A 1
C22 C 1.0944(6) 0.8070(7) 0.5620(2) 0.0438(15) Uani 1 1 d . . . . .
H22A H 1.139663 0.835122 0.531104 0.066 Uiso 1 1 calc R U . . .
H22B H 1.111681 0.722844 0.566437 0.066 Uiso 1 1 calc R U . . .
H22C H 1.127306 0.850182 0.591845 0.066 Uiso 1 1 calc R U . . .
C15 C 0.8809(12) 0.9812(8) 0.9465(4) 0.062(3) Uani 0.688(10) 1 d D U P A 1
H15A H 0.784092 0.981152 0.945993 0.093 Uiso 0.688(10) 1 calc R U P A 1
H15B H 0.914136 1.036259 0.920675 0.093 Uiso 0.688(10) 1 calc R U P A 1
H15C H 0.911987 1.005458 0.980465 0.093 Uiso 0.688(10) 1 calc R U P A 1
C60 C 0.4811(9) -0.0206(7) 0.6308(3) 0.061(2) Uani 1 1 d . . . . .
H60 H 0.557333 -0.063836 0.640645 0.073 Uiso 1 1 calc R U . . .
C42 C 0.4491(6) 0.5903(6) 0.9003(2) 0.0334(12) Uani 1 1 d . . . . .
H42 H 0.435304 0.593969 0.862402 0.040 Uiso 1 1 calc R U . . .
C25 C 0.5697(5) 0.4548(4) 0.59453(17) 0.0212(9) Uani 1 1 d . . . . .
C38 C 0.7697(6) 0.3498(6) 0.9271(2) 0.0371(13) Uani 1 1 d . . . . .
H38 H 0.838425 0.294446 0.932947 0.044 Uiso 1 1 calc R U . . .
C34 C 0.4850(6) 0.6560(5) 0.5690(2) 0.0352(12) Uani 1 1 d . . . . .
H34A H 0.558898 0.693018 0.587136 0.053 Uiso 1 1 calc R U . . .
H34B H 0.407523 0.707614 0.570538 0.053 Uiso 1 1 calc R U . . .
H34C H 0.509628 0.643070 0.533114 0.053 Uiso 1 1 calc R U . . .
C40 C 0.5690(6) 0.4402(6) 0.9543(2) 0.0425(15) Uani 1 1 d . . . . .
H40 H 0.499943 0.447086 0.978738 0.051 Uiso 1 1 calc R U . . .
C69 C 0.2820(11) 0.1517(9) 0.8905(4) 0.075(2) Uani 1 1 d . U . . .
H69 H 0.205242 0.194547 0.900086 0.090 Uiso 1 1 calc R U . . .
C66 C 0.5093(12) 0.0278(9) 0.8651(4) 0.085(2) Uani 1 1 d . U . . .
H66 H 0.588312 -0.013109 0.856681 0.102 Uiso 1 1 calc R U . . .
C27 C 0.6802(6) 0.2811(5) 0.5608(2) 0.0357(12) Uani 1 1 d . . . . .
H27 H 0.680274 0.214964 0.538567 0.043 Uiso 1 1 calc R U . . .
C31 C 0.9319(7) 0.3063(6) 0.6952(3) 0.0482(15) Uani 1 1 d . . . . .
H31A H 0.958665 0.240142 0.673457 0.072 Uiso 1 1 calc R U . . .
H31B H 0.851803 0.285110 0.714172 0.072 Uiso 1 1 calc R U . . .
H31C H 1.003024 0.324607 0.719370 0.072 Uiso 1 1 calc R U . . .
C47 C 0.9110(8) 0.2664(7) 0.8350(3) 0.0546(18) Uani 1 1 d . . . . .
H47A H 0.975427 0.258792 0.807218 0.082 Uiso 1 1 calc R U . . .
H47B H 0.829593 0.224774 0.825749 0.082 Uiso 1 1 calc R U . . .
H47C H 0.947626 0.232151 0.866419 0.082 Uiso 1 1 calc R U . . .
C17 C 1.0838(7) 0.8666(12) 0.9291(4) 0.062(3) Uani 0.688(10) 1 d D U P A 1
H17A H 1.120462 0.902491 0.960111 0.093 Uiso 0.688(10) 1 calc R U P A 1
H17B H 1.104622 0.916058 0.899424 0.093 Uiso 0.688(10) 1 calc R U P A 1
H17C H 1.122422 0.788350 0.924257 0.093 Uiso 0.688(10) 1 calc R U P A 1
C63 C 0.2614(9) 0.1028(8) 0.6022(4) 0.067(2) Uani 1 1 d . . . . .
H63 H 0.187366 0.148782 0.592205 0.080 Uiso 1 1 calc R U . . .
C65 C 0.4515(9) -0.0054(8) 0.5796(3) 0.067(2) Uani 1 1 d . . . . .
H65 H 0.509212 -0.036313 0.554224 0.081 Uiso 1 1 calc R U . . .
C39 C 0.6715(6) 0.3644(7) 0.9638(2) 0.0495(18) Uani 1 1 d . . . . .
H39 H 0.675387 0.322176 0.995116 0.059 Uiso 1 1 calc R U . . .
C64 C 0.3403(9) 0.0534(9) 0.5651(3) 0.073(3) Uani 1 1 d . . . . .
H64 H 0.317663 0.060284 0.529891 0.088 Uiso 1 1 calc R U . . .
C68 C 0.3914(10) 0.1542(9) 0.9200(3) 0.073(2) Uani 1 1 d . U . . .
H68 H 0.390786 0.199886 0.950504 0.087 Uiso 1 1 calc R U . . .
C67 C 0.4995(12) 0.0950(9) 0.9079(4) 0.081(2) Uani 1 1 d . U . . .
H67 H 0.573660 0.099772 0.930167 0.097 Uiso 1 1 calc R U . . .
C23 C 0.9225(7) 0.9574(5) 0.5443(2) 0.0396(14) Uani 1 1 d . . . . .
H23A H 0.958413 1.005857 0.572043 0.059 Uiso 1 1 calc R U . . .
H23B H 0.827397 0.972020 0.541027 0.059 Uiso 1 1 calc R U . . .
H23C H 0.966695 0.977517 0.512102 0.059 Uiso 1 1 calc R U . . .
C16A C 1.0493(17) 0.7725(16) 0.9451(8) 0.061(4) Uani 0.312(10) 1 d D U P A 2
H16D H 1.109655 0.773162 0.915731 0.092 Uiso 0.312(10) 1 calc R U P A 2
H16E H 1.016167 0.692422 0.950482 0.092 Uiso 0.312(10) 1 calc R U P A 2
H16F H 1.096564 0.798822 0.975771 0.092 Uiso 0.312(10) 1 calc R U P A 2
C15A C 0.8284(16) 0.8349(19) 0.9769(6) 0.052(4) Uani 0.312(10) 1 d D U P A 2
H15D H 0.867536 0.852031 1.010383 0.079 Uiso 0.312(10) 1 calc R U P A 2
H15E H 0.799102 0.752792 0.975945 0.079 Uiso 0.312(10) 1 calc R U P A 2
H15F H 0.752571 0.886867 0.971119 0.079 Uiso 0.312(10) 1 calc R U P A 2
C17A C 0.978(2) 0.9822(11) 0.9356(8) 0.064(4) Uani 0.312(10) 1 d D U P A 2
H17D H 1.011066 1.001383 0.969887 0.095 Uiso 0.312(10) 1 calc R U P A 2
H17E H 0.903436 1.033813 0.927255 0.095 Uiso 0.312(10) 1 calc R U P A 2
H17F H 1.048627 0.993456 0.910460 0.095 Uiso 0.312(10) 1 calc R U P A 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
Ca1 O1 2.336(3) . ?
Ca1 N1 2.339(4) . ?
Ca1 N2 2.340(4) . ?
Ca1 C55 3.053(6) . ?
Ca1 C2 3.216(5) . ?
Ca1 C51 2.951(5) . ?
Ca1 C50 2.955(6) . ?
Ca1 C49 2.944(6) . ?
Ca1 C52 2.951(6) . ?
Ca1 C54 3.043(6) . ?
Ca1 C53 2.929(6) . ?
Ca1 C48 2.921(5) . ?
O1 C13 1.405(5) . ?
O1 C1 1.405(5) . ?
N1 C2 1.377(6) . ?
N1 C24 1.424(5) . ?
N2 C12 1.387(6) . ?
N2 C36 1.425(6) . ?
C13 C8 1.381(7) . ?
C13 C12 1.404(7) . ?
C6 C7 1.528(6) . ?
C6 C5 1.393(6) . ?
C6 C1 1.389(7) . ?
C8 C7 1.519(6) . ?
C8 C9 1.402(6) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C18 C7 1.542(6) . ?
C12 C11 1.416(6) . ?
C7 C19 1.526(6) . ?
C36 C37 1.404(8) . ?
C36 C41 1.426(7) . ?
C37 C45 1.511(8) . ?
C37 C38 1.392(7) . ?
C10 C9 1.392(7) . ?
C10 C11 1.386(7) . ?
C10 C14 1.538(6) . ?
C29 C30 1.519(7) . ?
C29 C24 1.411(7) . ?
C29 C28 1.393(7) . ?
C5 H5 0.9500 . ?
C5 C4 1.395(6) . ?
C30 H30 1.0000 . ?
C30 C32 1.523(8) . ?
C30 C31 1.512(8) . ?
C55 H55 0.9500 . ?
C55 C56 1.369(10) . ?
C55 C54 1.389(8) . ?
C9 H9 0.9500 . ?
C2 C3 1.415(6) . ?
C2 C1 1.404(6) . ?
C4 C3 1.391(7) . ?
C4 C20 1.545(6) . ?
C3 H3 0.9500 . ?
C24 C25 1.415(7) . ?
C51 H51 0.9500 . ?
C51 C50 1.371(11) . ?
C51 C52 1.359(11) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C45 H45 1.0000 . ?
C45 C46 1.529(10) . ?
C45 C47 1.536(9) . ?
C56 H56 0.9500 . ?
C56 C57 1.385(11) . ?
C41 C42 1.511(8) . ?
C41 C40 1.396(7) . ?
C11 H11 0.9500 . ?
C57 H57 0.9500 . ?
C57 C58 1.357(11) . ?
C50 H50 0.9500 . ?
C50 C49 1.369(11) . ?
C59 H59 0.9500 . ?
C59 C58 1.369(11) . ?
C59 C54 1.388(10) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C70 H70 0.9500 . ?
C70 C71 1.395(17) . ?
C70 C69 1.375(14) . ?
C33 H33 1.0000 . ?
C33 C35 1.523(7) . ?
C33 C25 1.523(7) . ?
C33 C34 1.518(8) . ?
C71 H71 0.9500 . ?
C71 C66 1.396(16) . ?
C58 H58 0.9500 . ?
C62 H62 0.9500 . ?
C62 C61 1.391(14) . ?
C62 C63 1.372(12) . ?
C49 H49 0.9500 . ?
C49 C48 1.371(11) . ?
C52 H52 0.9500 . ?
C52 C53 1.363(12) . ?
C14 C16 1.513(7) . ?
C14 C15 1.553(8) . ?
C14 C17 1.541(8) . ?
C14 C16A 1.537(9) . ?
C14 C15A 1.546(9) . ?
C14 C17A 1.511(10) . ?
C54 H54 0.9500 . ?
C61 H61 0.9500 . ?
C61 C60 1.347(14) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C44 C42 1.534(8) . ?
C53 H53 0.9500 . ?
C53 C48 1.384(12) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C21 C20 1.533(7) . ?
C20 C22 1.529(8) . ?
C20 C23 1.531(8) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C43 C42 1.529(9) . ?
C28 H28 0.9500 . ?
C28 C27 1.382(8) . ?
C26 H26 0.9500 . ?
C26 C25 1.400(6) . ?
C26 C27 1.387(8) . ?
C48 H48 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C60 H60 0.9500 . ?
C60 C65 1.382(11) . ?
C42 H42 1.0000 . ?
C38 H38 0.9500 . ?
C38 C39 1.390(9) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C40 H40 0.9500 . ?
C40 C39 1.371(10) . ?
C69 H69 0.9500 . ?
C69 C68 1.349(14) . ?
C66 H66 0.9500 . ?
C66 C67 1.359(14) . ?
C27 H27 0.9500 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C63 H63 0.9500 . ?
C63 C64 1.375(13) . ?
C65 H65 0.9500 . ?
C65 C64 1.363(13) . ?
C39 H39 0.9500 . ?
C64 H64 0.9500 . ?
C68 H68 0.9500 . ?
C68 C67 1.323(14) . ?
C67 H67 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C16A H16D 0.9800 . ?
C16A H16E 0.9800 . ?
C16A H16F 0.9800 . ?
C15A H15D 0.9800 . ?
C15A H15E 0.9800 . ?
C15A H15F 0.9800 . ?
C17A H17D 0.9800 . ?
C17A H17E 0.9800 . ?
C17A H17F 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
O1 Ca1 N1 69.34(13) . . ?
O1 Ca1 N2 69.67(13) . . ?
O1 Ca1 C55 76.88(15) . . ?
O1 Ca1 C2 47.07(11) . . ?
O1 Ca1 C51 154.85(13) . . ?
O1 Ca1 C50 152.68(15) . . ?
O1 Ca1 C49 150.25(15) . . ?
O1 Ca1 C52 154.30(15) . . ?
O1 Ca1 C54 75.73(15) . . ?
O1 Ca1 C53 151.43(15) . . ?
O1 Ca1 C48 149.72(14) . . ?
N1 Ca1 N2 127.99(11) . . ?
N1 Ca1 C55 110.58(16) . . ?
N1 Ca1 C2 22.30(12) . . ?
N1 Ca1 C51 113.2(2) . . ?
N1 Ca1 C50 136.56(17) . . ?
N1 Ca1 C49 130.69(18) . . ?
N1 Ca1 C52 89.38(17) . . ?
N1 Ca1 C54 86.07(16) . . ?
N1 Ca1 C53 84.50(16) . . ?
N1 Ca1 C48 104.0(2) . . ?
N2 Ca1 C55 89.55(15) . . ?
N2 Ca1 C2 110.47(13) . . ?
N2 Ca1 C51 117.6(2) . . ?
N2 Ca1 C50 91.44(18) . . ?
N2 Ca1 C49 80.93(16) . . ?
N2 Ca1 C52 135.98(16) . . ?
N2 Ca1 C54 112.97(16) . . ?
N2 Ca1 C53 123.0(2) . . ?
N2 Ca1 C48 95.7(2) . . ?
C55 Ca1 C2 99.66(16) . . ?
C51 Ca1 C55 79.09(18) . . ?
C51 Ca1 C2 131.8(2) . . ?
C51 Ca1 C50 26.9(2) . . ?
C51 Ca1 C52 26.6(2) . . ?
C51 Ca1 C54 79.46(17) . . ?
C50 Ca1 C55 83.65(19) . . ?
C50 Ca1 C2 157.78(17) . . ?
C50 Ca1 C54 95.0(2) . . ?
C49 Ca1 C55 108.1(2) . . ?
C49 Ca1 C2 150.18(18) . . ?
C49 Ca1 C51 47.4(2) . . ?
C49 Ca1 C50 26.8(2) . . ?
C49 Ca1 C52 55.36(18) . . ?
C49 Ca1 C54 121.8(2) . . ?
C52 Ca1 C55 98.5(2) . . ?
C52 Ca1 C2 110.61(16) . . ?
C52 Ca1 C50 47.32(17) . . ?
C52 Ca1 C54 89.0(2) . . ?
C54 Ca1 C55 26.35(15) . . ?
C54 Ca1 C2 80.17(15) . . ?
C53 Ca1 C55 124.9(2) . . ?
C53 Ca1 C2 106.52(15) . . ?
C53 Ca1 C51 47.4(2) . . ?
C53 Ca1 C50 55.70(18) . . ?
C53 Ca1 C49 48.00(19) . . ?
C53 Ca1 C52 26.8(2) . . ?
C53 Ca1 C54 114.9(2) . . ?
C48 Ca1 C55 130.94(19) . . ?
C48 Ca1 C2 123.26(19) . . ?
C48 Ca1 C51 55.40(16) . . ?
C48 Ca1 C50 47.58(19) . . ?
C48 Ca1 C49 27.0(2) . . ?
C48 Ca1 C52 47.6(2) . . ?
C48 Ca1 C54 134.30(17) . . ?
C48 Ca1 C53 27.4(2) . . ?
C13 O1 Ca1 119.2(3) . . ?
C13 O1 C1 116.7(3) . . ?
C1 O1 Ca1 119.3(3) . . ?
C2 N1 Ca1 117.5(3) . . ?
C2 N1 C24 116.1(4) . . ?
C24 N1 Ca1 125.2(3) . . ?
C12 N2 Ca1 116.9(3) . . ?
C12 N2 C36 113.7(4) . . ?
C36 N2 Ca1 129.3(3) . . ?
C8 C13 O1 120.8(4) . . ?
C8 C13 C12 124.8(4) . . ?
C12 C13 O1 114.4(4) . . ?
C5 C6 C7 123.8(4) . . ?
C1 C6 C7 119.2(4) . . ?
C1 C6 C5 116.9(4) . . ?
C13 C8 C7 119.7(4) . . ?
C13 C8 C9 117.5(4) . . ?
C9 C8 C7 122.8(4) . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C7 C18 H18A 109.5 . . ?
C7 C18 H18B 109.5 . . ?
C7 C18 H18C 109.5 . . ?
N2 C12 Ca1 40.4(2) . . ?
N2 C12 C13 119.6(4) . . ?
N2 C12 C11 125.5(4) . . ?
C13 C12 Ca1 79.2(3) . . ?
C13 C12 C11 114.9(4) . . ?
C11 C12 Ca1 165.5(4) . . ?
C6 C7 C18 107.4(4) . . ?
C8 C7 C6 109.7(3) . . ?
C8 C7 C18 108.0(4) . . ?
C8 C7 C19 111.7(4) . . ?
C19 C7 C6 110.7(4) . . ?
C19 C7 C18 109.1(4) . . ?
N2 C36 C41 120.4(5) . . ?
C37 C36 N2 120.3(4) . . ?
C37 C36 C41 119.2(4) . . ?
C36 C37 C45 121.7(4) . . ?
C38 C37 C36 119.6(5) . . ?
C38 C37 C45 118.8(5) . . ?
C9 C10 C14 120.0(4) . . ?
C11 C10 C9 119.5(4) . . ?
C11 C10 C14 120.5(4) . . ?
C24 C29 C30 121.8(4) . . ?
C28 C29 C30 118.5(5) . . ?
C28 C29 C24 119.7(5) . . ?
C6 C5 H5 119.2 . . ?
C6 C5 C4 121.6(4) . . ?
C4 C5 H5 119.2 . . ?
C29 C30 H30 107.8 . . ?
C29 C30 C32 111.2(4) . . ?
C32 C30 H30 107.8 . . ?
C31 C30 C29 112.6(5) . . ?
C31 C30 H30 107.8 . . ?
C31 C30 C32 109.6(5) . . ?
Ca1 C55 H55 71.0 . . ?
C56 C55 Ca1 123.8(5) . . ?
C56 C55 H55 119.6 . . ?
C56 C55 C54 120.8(7) . . ?
C54 C55 Ca1 76.5(4) . . ?
C54 C55 H55 119.6 . . ?
C8 C9 H9 119.6 . . ?
C10 C9 C8 120.9(4) . . ?
C10 C9 H9 119.6 . . ?
N1 C2 Ca1 40.2(2) . . ?
N1 C2 C3 125.9(4) . . ?
N1 C2 C1 119.4(4) . . ?
C3 C2 Ca1 166.0(3) . . ?
C1 C2 Ca1 79.3(3) . . ?
C1 C2 C3 114.7(4) . . ?
C5 C4 C20 119.3(4) . . ?
C3 C4 C5 118.9(4) . . ?
C3 C4 C20 121.8(4) . . ?
C2 C3 H3 118.7 . . ?
C4 C3 C2 122.7(4) . . ?
C4 C3 H3 118.7 . . ?
C29 C24 N1 119.9(4) . . ?
C29 C24 C25 119.4(4) . . ?
C25 C24 N1 120.6(4) . . ?
Ca1 C51 H51 117.6 . . ?
C50 C51 Ca1 76.7(3) . . ?
C50 C51 H51 119.8 . . ?
C52 C51 Ca1 76.7(3) . . ?
C52 C51 H51 119.8 . . ?
C52 C51 C50 120.5(5) . . ?
C7 C19 H19A 109.5 . . ?
C7 C19 H19B 109.5 . . ?
C7 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C6 C1 O1 120.6(4) . . ?
C6 C1 C2 125.1(4) . . ?
C2 C1 O1 114.3(4) . . ?
C37 C45 H45 108.0 . . ?
C37 C45 C46 111.8(5) . . ?
C37 C45 C47 112.3(6) . . ?
C46 C45 H45 108.0 . . ?
C46 C45 C47 108.6(6) . . ?
C47 C45 H45 108.0 . . ?
C55 C56 H56 120.0 . . ?
C55 C56 C57 120.0(6) . . ?
C57 C56 H56 120.0 . . ?
C36 C41 C42 120.8(4) . . ?
C40 C41 C36 118.7(5) . . ?
C40 C41 C42 120.5(5) . . ?
C12 C11 H11 118.8 . . ?
C10 C11 C12 122.5(5) . . ?
C10 C11 H11 118.8 . . ?
C56 C57 H57 120.0 . . ?
C58 C57 C56 120.0(8) . . ?
C58 C57 H57 120.0 . . ?
Ca1 C50 H50 118.2 . . ?
C51 C50 Ca1 76.4(3) . . ?
C51 C50 H50 120.2 . . ?
C49 C50 Ca1 76.2(4) . . ?
C49 C50 C51 119.7(6) . . ?
C49 C50 H50 120.2 . . ?
C58 C59 H59 119.4 . . ?
C58 C59 C54 121.2(6) . . ?
C54 C59 H59 119.4 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C71 C70 H70 120.4 . . ?
C69 C70 H70 120.4 . . ?
C69 C70 C71 119.3(12) . . ?
C35 C33 H33 107.1 . . ?
C35 C33 C25 113.6(5) . . ?
C25 C33 H33 107.1 . . ?
C34 C33 H33 107.1 . . ?
C34 C33 C35 108.8(5) . . ?
C34 C33 C25 112.7(4) . . ?
C70 C71 H71 119.7 . . ?
C70 C71 C66 120.6(10) . . ?
C66 C71 H71 119.7 . . ?
C57 C58 C59 120.2(7) . . ?
C57 C58 H58 119.9 . . ?
C59 C58 H58 119.9 . . ?
C61 C62 H62 121.0 . . ?
C63 C62 H62 121.0 . . ?
C63 C62 C61 118.0(9) . . ?
Ca1 C49 H49 118.2 . . ?
C50 C49 Ca1 77.0(4) . . ?
C50 C49 H49 120.1 . . ?
C50 C49 C48 119.8(6) . . ?
C48 C49 Ca1 75.5(4) . . ?
C48 C49 H49 120.1 . . ?
Ca1 C52 H52 118.8 . . ?
C51 C52 Ca1 76.7(3) . . ?
C51 C52 H52 119.7 . . ?
C51 C52 C53 120.6(6) . . ?
C53 C52 Ca1 75.7(4) . . ?
C53 C52 H52 119.7 . . ?
C10 C14 C15 108.6(5) . . ?
C10 C14 C17 109.5(5) . . ?
C10 C14 C15A 108.0(8) . . ?
C16 C14 C10 114.2(5) . . ?
C16 C14 C15 108.5(6) . . ?
C16 C14 C17 109.6(6) . . ?
C17 C14 C15 106.1(6) . . ?
C16A C14 C10 105.9(8) . . ?
C16A C14 C15A 107.6(8) . . ?
C17A C14 C10 114.9(9) . . ?
C17A C14 C16A 110.4(8) . . ?
C17A C14 C15A 109.7(8) . . ?
Ca1 C54 H54 71.2 . . ?
C55 C54 Ca1 77.2(4) . . ?
C55 C54 H54 121.1 . . ?
C59 C54 Ca1 123.7(5) . . ?
C59 C54 C55 117.9(7) . . ?
C59 C54 H54 121.1 . . ?
C62 C61 H61 119.4 . . ?
C60 C61 C62 121.2(8) . . ?
C60 C61 H61 119.4 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
Ca1 C53 H53 116.9 . . ?
C52 C53 Ca1 77.5(4) . . ?
C52 C53 H53 120.4 . . ?
C52 C53 C48 119.1(6) . . ?
C48 C53 Ca1 76.0(4) . . ?
C48 C53 H53 120.4 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
C21 C20 C4 112.0(4) . . ?
C22 C20 C4 108.0(4) . . ?
C22 C20 C21 109.2(5) . . ?
C22 C20 C23 108.4(5) . . ?
C23 C20 C4 110.5(4) . . ?
C23 C20 C21 108.6(5) . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
C29 C28 H28 119.3 . . ?
C27 C28 C29 121.3(5) . . ?
C27 C28 H28 119.3 . . ?
C25 C26 H26 119.1 . . ?
C27 C26 H26 119.1 . . ?
C27 C26 C25 121.8(5) . . ?
Ca1 C48 H48 116.8 . . ?
C49 C48 Ca1 77.4(3) . . ?
C49 C48 C53 120.2(6) . . ?
C49 C48 H48 119.9 . . ?
C53 C48 Ca1 76.6(4) . . ?
C53 C48 H48 119.9 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C61 C60 H60 120.1 . . ?
C61 C60 C65 119.7(8) . . ?
C65 C60 H60 120.1 . . ?
C41 C42 C44 112.6(6) . . ?
C41 C42 C43 112.8(5) . . ?
C41 C42 H42 107.0 . . ?
C44 C42 H42 107.0 . . ?
C43 C42 C44 110.1(6) . . ?
C43 C42 H42 107.0 . . ?
C24 C25 C33 120.6(4) . . ?
C26 C25 C24 118.7(5) . . ?
C26 C25 C33 120.7(4) . . ?
C37 C38 H38 119.4 . . ?
C39 C38 C37 121.1(6) . . ?
C39 C38 H38 119.4 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C41 C40 H40 119.1 . . ?
C39 C40 C41 121.7(5) . . ?
C39 C40 H40 119.1 . . ?
C70 C69 H69 120.7 . . ?
C68 C69 C70 118.6(11) . . ?
C68 C69 H69 120.7 . . ?
C71 C66 H66 121.8 . . ?
C67 C66 C71 116.5(11) . . ?
C67 C66 H66 121.8 . . ?
C28 C27 C26 119.0(5) . . ?
C28 C27 H27 120.5 . . ?
C26 C27 H27 120.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C62 C63 H63 119.3 . . ?
C62 C63 C64 121.4(9) . . ?
C64 C63 H63 119.3 . . ?
C60 C65 H65 119.7 . . ?
C64 C65 C60 120.6(9) . . ?
C64 C65 H65 119.7 . . ?
C38 C39 H39 120.3 . . ?
C40 C39 C38 119.4(5) . . ?
C40 C39 H39 120.3 . . ?
C63 C64 H64 120.5 . . ?
C65 C64 C63 118.9(8) . . ?
C65 C64 H64 120.5 . . ?
C69 C68 H68 118.9 . . ?
C67 C68 C69 122.1(10) . . ?
C67 C68 H68 118.9 . . ?
C66 C67 H67 118.5 . . ?
C68 C67 C66 122.9(12) . . ?
C68 C67 H67 118.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C14 C16A H16D 109.5 . . ?
C14 C16A H16E 109.5 . . ?
C14 C16A H16F 109.5 . . ?
H16D C16A H16E 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
C14 C15A H15D 109.5 . . ?
C14 C15A H15E 109.5 . . ?
C14 C15A H15F 109.5 . . ?
H15D C15A H15E 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
C14 C17A H17D 109.5 . . ?
C14 C17A H17E 109.5 . . ?
C14 C17A H17F 109.5 . . ?
H17D C17A H17E 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 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
Ca1 O1 C13 C8 -176.5(3) . . . . ?
Ca1 O1 C13 C12 3.6(5) . . . . ?
Ca1 O1 C1 C6 177.5(3) . . . . ?
Ca1 O1 C1 C2 -3.4(5) . . . . ?
Ca1 N1 C2 C3 -178.2(4) . . . . ?
Ca1 N1 C2 C1 2.0(6) . . . . ?
Ca1 N1 C24 C29 -89.3(5) . . . . ?
Ca1 N1 C24 C25 86.3(5) . . . . ?
Ca1 N2 C12 C13 -3.6(6) . . . . ?
Ca1 N2 C12 C11 175.1(4) . . . . ?
Ca1 N2 C36 C37 91.9(6) . . . . ?
Ca1 N2 C36 C41 -88.0(5) . . . . ?
Ca1 C12 C11 C10 -165.8(11) . . . . ?
Ca1 C55 C56 C57 -94.4(7) . . . . ?
Ca1 C55 C54 C59 121.6(6) . . . . ?
Ca1 C2 C3 C4 174.2(11) . . . . ?
Ca1 C2 C1 O1 2.2(3) . . . . ?
Ca1 C2 C1 C6 -178.7(5) . . . . ?
Ca1 C51 C50 C49 -65.1(5) . . . . ?
Ca1 C51 C52 C53 64.2(6) . . . . ?
Ca1 C50 C49 C48 -64.7(5) . . . . ?
Ca1 C49 C48 C53 -66.1(5) . . . . ?
Ca1 C52 C53 C48 66.0(6) . . . . ?
Ca1 C53 C48 C49 66.6(5) . . . . ?
O1 C13 C8 C7 1.3(7) . . . . ?
O1 C13 C8 C9 178.5(4) . . . . ?
O1 C13 C12 Ca1 -2.3(3) . . . . ?
O1 C13 C12 N2 0.1(6) . . . . ?
O1 C13 C12 C11 -178.8(4) . . . . ?
N1 C2 C3 C4 178.9(5) . . . . ?
N1 C2 C1 O1 0.8(6) . . . . ?
N1 C2 C1 C6 179.9(4) . . . . ?
N1 C24 C25 C33 6.9(7) . . . . ?
N1 C24 C25 C26 -172.7(4) . . . . ?
N2 C12 C11 C10 -178.7(5) . . . . ?
N2 C36 C37 C45 -1.9(8) . . . . ?
N2 C36 C37 C38 176.4(5) . . . . ?
N2 C36 C41 C42 3.2(7) . . . . ?
N2 C36 C41 C40 -176.4(5) . . . . ?
C13 O1 C1 C6 -27.4(5) . . . . ?
C13 O1 C1 C2 151.7(4) . . . . ?
C13 C8 C7 C6 -28.9(5) . . . . ?
C13 C8 C7 C18 87.9(5) . . . . ?
C13 C8 C7 C19 -152.1(4) . . . . ?
C13 C8 C9 C10 0.4(7) . . . . ?
C13 C12 C11 C10 0.1(7) . . . . ?
C6 C5 C4 C3 -0.5(7) . . . . ?
C6 C5 C4 C20 -179.6(5) . . . . ?
C8 C13 C12 Ca1 177.7(5) . . . . ?
C8 C13 C12 N2 -179.9(5) . . . . ?
C8 C13 C12 C11 1.3(7) . . . . ?
C12 N2 C36 C37 -85.8(6) . . . . ?
C12 N2 C36 C41 94.3(6) . . . . ?
C12 C13 C8 C7 -178.8(4) . . . . ?
C12 C13 C8 C9 -1.5(7) . . . . ?
C7 C6 C5 C4 -177.7(5) . . . . ?
C7 C6 C1 O1 -3.0(6) . . . . ?
C7 C6 C1 C2 178.0(4) . . . . ?
C7 C8 C9 C10 177.5(4) . . . . ?
C36 N2 C12 Ca1 178.0(6) . . . . ?
C36 N2 C12 C13 174.4(5) . . . . ?
C36 N2 C12 C11 -6.9(7) . . . . ?
C36 C37 C45 C46 101.4(6) . . . . ?
C36 C37 C45 C47 -136.2(6) . . . . ?
C36 C37 C38 C39 0.3(9) . . . . ?
C36 C41 C42 C44 148.6(5) . . . . ?
C36 C41 C42 C43 -86.1(6) . . . . ?
C36 C41 C40 C39 -0.4(9) . . . . ?
C37 C36 C41 C42 -176.7(5) . . . . ?
C37 C36 C41 C40 3.7(8) . . . . ?
C37 C38 C39 C40 3.0(10) . . . . ?
C29 C24 C25 C33 -177.5(4) . . . . ?
C29 C24 C25 C26 3.0(7) . . . . ?
C29 C28 C27 C26 2.4(9) . . . . ?
C5 C6 C7 C8 -153.3(5) . . . . ?
C5 C6 C7 C18 89.5(5) . . . . ?
C5 C6 C7 C19 -29.6(6) . . . . ?
C5 C6 C1 O1 179.8(4) . . . . ?
C5 C6 C1 C2 0.8(7) . . . . ?
C5 C4 C3 C2 1.6(8) . . . . ?
C5 C4 C20 C21 -166.9(5) . . . . ?
C5 C4 C20 C22 72.9(6) . . . . ?
C5 C4 C20 C23 -45.6(7) . . . . ?
C30 C29 C24 N1 -6.9(7) . . . . ?
C30 C29 C24 C25 177.4(4) . . . . ?
C30 C29 C28 C27 179.8(5) . . . . ?
C55 C56 C57 C58 0.5(12) . . . . ?
C9 C8 C7 C6 154.0(5) . . . . ?
C9 C8 C7 C18 -89.2(5) . . . . ?
C9 C8 C7 C19 30.8(6) . . . . ?
C9 C10 C11 C12 -1.1(8) . . . . ?
C9 C10 C14 C16 177.1(7) . . . . ?
C9 C10 C14 C15 55.9(8) . . . . ?
C9 C10 C14 C17 -59.5(8) . . . . ?
C9 C10 C14 C16A -107.7(10) . . . . ?
C9 C10 C14 C15A 137.2(10) . . . . ?
C9 C10 C14 C17A 14.4(12) . . . . ?
C2 N1 C24 C29 78.4(5) . . . . ?
C2 N1 C24 C25 -106.0(5) . . . . ?
C3 C2 C1 O1 -178.9(4) . . . . ?
C3 C2 C1 C6 0.2(7) . . . . ?
C3 C4 C20 C21 14.0(7) . . . . ?
C3 C4 C20 C22 -106.2(6) . . . . ?
C3 C4 C20 C23 135.3(5) . . . . ?
C24 N1 C2 Ca1 -168.7(6) . . . . ?
C24 N1 C2 C3 13.1(7) . . . . ?
C24 N1 C2 C1 -166.7(4) . . . . ?
C24 C29 C30 C32 -114.4(5) . . . . ?
C24 C29 C30 C31 122.2(6) . . . . ?
C24 C29 C28 C27 -0.3(8) . . . . ?
C51 C50 C49 Ca1 65.2(5) . . . . ?
C51 C50 C49 C48 0.5(9) . . . . ?
C51 C52 C53 Ca1 -64.7(5) . . . . ?
C51 C52 C53 C48 1.3(9) . . . . ?
C1 O1 C13 C8 28.4(5) . . . . ?
C1 O1 C13 C12 -151.5(4) . . . . ?
C1 C6 C7 C8 29.7(5) . . . . ?
C1 C6 C7 C18 -87.5(5) . . . . ?
C1 C6 C7 C19 153.4(4) . . . . ?
C1 C6 C5 C4 -0.6(7) . . . . ?
C1 C2 C3 C4 -1.4(7) . . . . ?
C45 C37 C38 C39 178.7(6) . . . . ?
C56 C55 C54 Ca1 -121.5(7) . . . . ?
C56 C55 C54 C59 0.1(11) . . . . ?
C56 C57 C58 C59 -0.3(12) . . . . ?
C41 C36 C37 C45 178.1(5) . . . . ?
C41 C36 C37 C38 -3.6(8) . . . . ?
C41 C40 C39 C38 -3.0(11) . . . . ?
C11 C10 C9 C8 0.9(8) . . . . ?
C11 C10 C14 C16 -3.2(8) . . . . ?
C11 C10 C14 C15 -124.4(7) . . . . ?
C11 C10 C14 C17 120.2(7) . . . . ?
C11 C10 C14 C16A 72.0(10) . . . . ?
C11 C10 C14 C15A -43.1(11) . . . . ?
C11 C10 C14 C17A -165.9(11) . . . . ?
C50 C51 C52 Ca1 -65.6(5) . . . . ?
C50 C51 C52 C53 -1.4(8) . . . . ?
C50 C49 C48 Ca1 65.5(5) . . . . ?
C50 C49 C48 C53 -0.7(9) . . . . ?
C70 C71 C66 C67 2.1(15) . . . . ?
C70 C69 C68 C67 -0.4(16) . . . . ?
C71 C70 C69 C68 1.4(14) . . . . ?
C71 C66 C67 C68 -1.1(15) . . . . ?
C58 C59 C54 Ca1 93.0(7) . . . . ?
C58 C59 C54 C55 0.1(11) . . . . ?
C62 C61 C60 C65 1.9(13) . . . . ?
C62 C63 C64 C65 -4.6(14) . . . . ?
C52 C51 C50 Ca1 65.6(5) . . . . ?
C52 C51 C50 C49 0.5(8) . . . . ?
C52 C53 C48 Ca1 -66.8(6) . . . . ?
C52 C53 C48 C49 -0.2(9) . . . . ?
C14 C10 C9 C8 -179.4(5) . . . . ?
C14 C10 C11 C12 179.2(5) . . . . ?
C54 C55 C56 C57 -0.4(12) . . . . ?
C54 C59 C58 C57 0.0(11) . . . . ?
C61 C62 C63 C64 4.5(13) . . . . ?
C61 C60 C65 C64 -2.0(13) . . . . ?
C20 C4 C3 C2 -179.4(5) . . . . ?
C35 C33 C25 C24 -160.9(4) . . . . ?
C35 C33 C25 C26 18.6(7) . . . . ?
C28 C29 C30 C32 65.5(6) . . . . ?
C28 C29 C30 C31 -57.9(7) . . . . ?
C28 C29 C24 N1 173.2(4) . . . . ?
C28 C29 C24 C25 -2.4(7) . . . . ?
C60 C65 C64 C63 3.3(14) . . . . ?
C42 C41 C40 C39 180.0(6) . . . . ?
C25 C26 C27 C28 -1.8(8) . . . . ?
C38 C37 C45 C46 -76.9(7) . . . . ?
C38 C37 C45 C47 45.5(8) . . . . ?
C34 C33 C25 C24 74.8(6) . . . . ?
C34 C33 C25 C26 -105.7(6) . . . . ?
C40 C41 C42 C44 -31.8(8) . . . . ?
C40 C41 C42 C43 93.6(6) . . . . ?
C69 C70 C71 C66 -2.4(15) . . . . ?
C69 C68 C67 C66 0.2(16) . . . . ?
C27 C26 C25 C24 -0.9(8) . . . . ?
C27 C26 C25 C33 179.6(5) . . . . ?
C63 C62 C61 C60 -3.1(13) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.5367(18)
2 0.4633(18)

####################################################################### 
# 
# 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_081jmjh20a_a
_database_code_depnum_ccdc_archive 'CCDC 2082999'
loop_
_audit_author_name
_audit_author_address
'Jamie Hicks'
;Australian National University
United Kingdom
;
_audit_update_record             
;
2021-06-12 deposited with the CCDC.	2021-06-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C94 H124 Mg2 N4 O2, 2(C6 H6)'
_chemical_formula_sum            'C106 H136 Mg2 N4 O2'
_chemical_formula_weight         1546.80

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'
N N 0.0311 0.0180 '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'
Mg Mg 0.1719 0.1771 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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                   15.7995(2)
_cell_length_b                   26.2202(2)
_cell_length_c                   22.4868(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.2910(10)
_cell_angle_gamma                90
_cell_volume                     9315.40(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    17238
_cell_measurement_theta_min      4.7620
_cell_measurement_theta_max      73.5900

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.103
_exptl_crystal_F_000             3360
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.607
_shelx_estimated_absorpt_T_min   0.953
_shelx_estimated_absorpt_T_max   0.976
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.97760
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 8.1297
_diffrn_reflns_number            70725
_diffrn_reflns_av_unetI/netI     0.0382
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.805
_diffrn_reflns_theta_max         73.777
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             18659
_reflns_number_gt                13982
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0874P)²+3.1028P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         18659
_refine_ls_number_parameters     1121
_refine_ls_number_restraints     264
_refine_ls_R_factor_all          0.0767
_refine_ls_R_factor_gt           0.0553
_refine_ls_wR_factor_ref         0.1659
_refine_ls_wR_factor_gt          0.1514
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Mg2 Mg 0.82984(4) 0.06378(2) 0.70965(3) 0.02477(14) Uani 1 1 d . . . . .
Mg1 Mg 0.60731(4) 0.24048(2) 0.63137(3) 0.03021(15) Uani 1 1 d . . . . .
O2 O 0.87184(8) 0.06056(4) 0.79574(6) 0.0236(3) Uani 1 1 d . . . . .
O1 O 0.47750(8) 0.23795(5) 0.63547(6) 0.0302(3) Uani 1 1 d . . . . .
N4 N 0.86343(10) -0.01055(6) 0.71475(7) 0.0256(3) Uani 1 1 d . . . . .
N3 N 0.85819(10) 0.13827(5) 0.72380(7) 0.0242(3) Uani 1 1 d . . . . .
N1 N 0.58604(10) 0.16560(6) 0.61538(8) 0.0295(3) Uani 1 1 d . . . . .
N2 N 0.57826(10) 0.31473(6) 0.61844(8) 0.0325(4) Uani 1 1 d . . . . .
C48 C 0.91394(11) 0.10478(6) 0.81459(8) 0.0236(3) Uani 1 1 d . . . . .
C59 C 0.90264(11) -0.02382(7) 0.76752(8) 0.0239(3) Uani 1 1 d . . . . .
C49 C 0.90460(12) 0.14633(7) 0.77583(8) 0.0257(4) Uani 1 1 d . . . . .
C83 C 0.86499(12) -0.04854(6) 0.66910(8) 0.0255(4) Uani 1 1 d . . . . .
C55 C 0.95454(11) 0.00965(7) 0.86381(8) 0.0243(3) Uani 1 1 d . . . . .
C60 C 0.91074(11) 0.01411(6) 0.81149(8) 0.0230(3) Uani 1 1 d . . . . .
C71 C 0.83637(11) 0.18155(6) 0.68918(8) 0.0230(3) Uani 1 1 d . . . . .
C72 C 0.87481(12) 0.18808(7) 0.63281(8) 0.0262(4) Uani 1 1 d . . . . .
C24 C 0.64452(11) 0.12484(7) 0.60868(9) 0.0276(4) Uani 1 1 d . . . . .
C53 C 0.96107(12) 0.10456(7) 0.86599(8) 0.0262(4) Uani 1 1 d . . . . .
C54 C 0.96116(12) 0.05638(7) 0.90469(8) 0.0254(4) Uani 1 1 d . . . . .
C84 C 0.93378(13) -0.05015(7) 0.62938(9) 0.0304(4) Uani 1 1 d . . . . .
C88 C 0.79744(13) -0.08333(7) 0.66206(9) 0.0288(4) Uani 1 1 d . . . . .
C76 C 0.77544(12) 0.21715(7) 0.70886(9) 0.0268(4) Uani 1 1 d . . . . .
C29 C 0.69662(12) 0.12297(7) 0.55773(9) 0.0311(4) Uani 1 1 d . . . . .
C13 C 0.43661(13) 0.28290(7) 0.61725(9) 0.0309(4) Uani 1 1 d . . . . .
C66 C 1.04049(13) 0.05406(7) 0.94413(9) 0.0324(4) Uani 1 1 d . . . . .
H66A H 1.091035 0.054123 0.919057 0.049 Uiso 1 1 calc R U . . .
H66B H 1.039387 0.022790 0.967997 0.049 Uiso 1 1 calc R U . . .
H66C H 1.041752 0.083768 0.970563 0.049 Uiso 1 1 calc R U . . .
C58 C 0.93736(12) -0.07128(7) 0.78310(8) 0.0277(4) Uani 1 1 d . . . . .
H58 H 0.932914 -0.098798 0.755786 0.033 Uiso 1 1 calc R U . . .
C75 C 0.75242(12) 0.25736(7) 0.67085(9) 0.0290(4) Uani 1 1 d . . . . .
H75 H 0.712730 0.281997 0.684196 0.035 Uiso 1 1 calc R U . . .
C56 C 0.98857(12) -0.03881(7) 0.87720(8) 0.0275(4) Uani 1 1 d . . . . .
H56 H 1.018643 -0.043908 0.913399 0.033 Uiso 1 1 calc R U . . .
C2 C 0.50099(12) 0.15326(7) 0.60673(9) 0.0290(4) Uani 1 1 d . . . . .
C73 C 0.84725(13) 0.22758(7) 0.59600(9) 0.0308(4) Uani 1 1 d . . . . .
H73 H 0.870876 0.230997 0.557437 0.037 Uiso 1 1 calc R U . . .
C74 C 0.78614(13) 0.26200(7) 0.61443(9) 0.0315(4) Uani 1 1 d . . . . .
H74 H 0.767611 0.288460 0.588610 0.038 Uiso 1 1 calc R U . . .
C61 C 1.01048(14) -0.13349(7) 0.85180(9) 0.0326(4) Uani 1 1 d . . . . .
C1 C 0.44127(12) 0.19218(7) 0.61551(9) 0.0288(4) Uani 1 1 d . . . . .
C36 C 0.63245(12) 0.35719(7) 0.60538(10) 0.0320(4) Uani 1 1 d . . . . .
C25 C 0.65147(12) 0.08620(7) 0.65273(9) 0.0305(4) Uani 1 1 d . . . . .
C6 C 0.35626(12) 0.18860(8) 0.60300(9) 0.0314(4) Uani 1 1 d . . . . .
C57 C 0.97823(12) -0.07928(7) 0.83750(9) 0.0276(4) Uani 1 1 d . . . . .
C27 C 0.76409(13) 0.04637(7) 0.59508(10) 0.0333(4) Uani 1 1 d . . . . .
H27 H 0.804957 0.020061 0.590833 0.040 Uiso 1 1 calc R U . . .
C50 C 0.94781(14) 0.19069(7) 0.79289(9) 0.0323(4) Uani 1 1 d . . . . .
H50 H 0.943203 0.220269 0.768687 0.039 Uiso 1 1 calc R U . . .
C80 C 0.94845(13) 0.15378(7) 0.61463(9) 0.0315(4) Uani 1 1 d . . . . .
H80 H 0.931394 0.117831 0.623368 0.038 Uiso 1 1 calc R U . . .
C52 C 1.00347(14) 0.14961(7) 0.88088(9) 0.0339(4) Uani 1 1 d . . . . .
H52 H 1.036718 0.150930 0.916163 0.041 Uiso 1 1 calc R U . . .
C12 C 0.49258(13) 0.32408(8) 0.60967(10) 0.0325(4) Uani 1 1 d . . . . .
C28 C 0.75734(13) 0.08440(8) 0.55285(10) 0.0344(4) Uani 1 1 d . . . . .
H28 H 0.794656 0.084366 0.519854 0.041 Uiso 1 1 calc R U . . .
C8 C 0.35105(13) 0.28403(8) 0.60584(10) 0.0335(4) Uani 1 1 d . . . . .
C65 C 0.88154(13) 0.05858(8) 0.94357(9) 0.0318(4) Uani 1 1 d . . . . .
H65A H 0.878480 0.027797 0.968188 0.048 Uiso 1 1 calc R U . . .
H65B H 0.831185 0.060605 0.918048 0.048 Uiso 1 1 calc R U . . .
H65C H 0.884162 0.088729 0.969266 0.048 Uiso 1 1 calc R U . . .
C85 C 0.93142(15) -0.08365(8) 0.58124(9) 0.0372(5) Uani 1 1 d . . . . .
H85 H 0.976842 -0.084048 0.553730 0.045 Uiso 1 1 calc R U . . .
C26 C 0.71056(12) 0.04699(7) 0.64375(10) 0.0315(4) Uani 1 1 d . . . . .
H26 H 0.713982 0.020045 0.671899 0.038 Uiso 1 1 calc R U . . .
C3 C 0.46822(13) 0.10681(8) 0.58650(10) 0.0331(4) Uani 1 1 d . . . . .
H3 H 0.505649 0.078923 0.580672 0.040 Uiso 1 1 calc R U . . .
C89 C 0.72491(14) -0.08613(8) 0.70593(10) 0.0369(5) Uani 1 1 d . . . . .
H89 H 0.727671 -0.055260 0.731980 0.044 Uiso 1 1 calc R U . . .
C77 C 0.73471(14) 0.21506(8) 0.77003(10) 0.0359(4) Uani 1 1 d . . . . .
H77 H 0.751071 0.182041 0.789150 0.043 Uiso 1 1 calc R U . . .
C5 C 0.32705(12) 0.14132(8) 0.58234(10) 0.0337(4) Uani 1 1 d . . . . .
H5 H 0.268600 0.137216 0.573434 0.040 Uiso 1 1 calc R U . . .
C7 C 0.29869(13) 0.23522(8) 0.61340(10) 0.0354(4) Uani 1 1 d . . . . .
C87 C 0.79812(14) -0.11649(8) 0.61347(10) 0.0366(5) Uani 1 1 d . . . . .
H87 H 0.752505 -0.139668 0.608074 0.044 Uiso 1 1 calc R U . . .
C4 C 0.38167(13) 0.10021(8) 0.57455(10) 0.0331(4) Uani 1 1 d . . . . .
C37 C 0.65513(14) 0.36771(8) 0.54592(11) 0.0388(5) Uani 1 1 d . . . . .
C86 C 0.86359(16) -0.11631(8) 0.57316(10) 0.0391(5) Uani 1 1 d . . . . .
H86 H 0.862105 -0.138602 0.539864 0.047 Uiso 1 1 calc R U . . .
C41 C 0.66333(14) 0.38826(8) 0.65189(11) 0.0378(5) Uani 1 1 d . . . . .
C51 C 0.99762(15) 0.19274(8) 0.84457(9) 0.0362(5) Uani 1 1 d . . . . .
C92 C 1.01137(14) -0.01656(9) 0.63791(11) 0.0421(5) Uani 1 1 d . . . . .
H92 H 1.000920 0.005594 0.673327 0.051 Uiso 1 1 calc R U . . .
C30 C 0.68386(14) 0.16067(8) 0.50684(10) 0.0377(5) Uani 1 1 d . . . . .
H30 H 0.676187 0.195203 0.524907 0.045 Uiso 1 1 calc R U . . .
C9 C 0.31674(13) 0.33118(9) 0.58892(11) 0.0399(5) Uani 1 1 d . . . . .
H9 H 0.257715 0.333740 0.581220 0.048 Uiso 1 1 calc R U . . .
C33 C 0.59821(14) 0.08491(8) 0.70876(10) 0.0369(5) Uani 1 1 d . . . . .
H33 H 0.564887 0.117297 0.710427 0.044 Uiso 1 1 calc R U . . .
C20 C 0.35141(14) 0.04861(9) 0.54990(12) 0.0424(5) Uani 1 1 d . . . . .
C82 C 1.02780(14) 0.16510(10) 0.65184(12) 0.0447(5) Uani 1 1 d . . . . .
H82A H 1.073602 0.142174 0.639784 0.067 Uiso 1 1 calc R U . . .
H82B H 1.015337 0.159814 0.694036 0.067 Uiso 1 1 calc R U . . .
H82C H 1.045199 0.200549 0.645474 0.067 Uiso 1 1 calc R U . . .
C10 C 0.36734(14) 0.37430(9) 0.58318(11) 0.0413(5) Uani 1 1 d . . . . .
C35 C 0.65371(16) 0.08220(9) 0.76510(11) 0.0445(5) Uani 1 1 d . . . . .
H35A H 0.680523 0.048561 0.767610 0.067 Uiso 1 1 calc R U . . .
H35B H 0.618453 0.087705 0.800248 0.067 Uiso 1 1 calc R U . . .
H35C H 0.697511 0.108614 0.763314 0.067 Uiso 1 1 calc R U . . .
C11 C 0.45471(14) 0.37032(8) 0.59313(11) 0.0389(5) Uani 1 1 d . . . . .
H11 H 0.489182 0.399732 0.588545 0.047 Uiso 1 1 calc R U . . .
C38 C 0.70951(15) 0.40844(9) 0.53457(12) 0.0466(6) Uani 1 1 d . . . . .
H38 H 0.724825 0.415891 0.494703 0.056 Uiso 1 1 calc R U . . .
C78 C 0.63748(16) 0.21689(9) 0.76567(12) 0.0464(6) Uani 1 1 d . . . . .
H78A H 0.619696 0.250546 0.751360 0.070 Uiso 1 1 calc R U . . .
H78B H 0.613139 0.210651 0.804999 0.070 Uiso 1 1 calc R U . . .
H78C H 0.617714 0.190631 0.737862 0.070 Uiso 1 1 calc R U . . .
C64 C 1.04902(18) -0.13753(8) 0.91385(10) 0.0464(6) Uani 1 1 d . . . . .
H64A H 1.065728 -0.172930 0.921523 0.070 Uiso 1 1 calc R U . . .
H64B H 1.007215 -0.126846 0.943387 0.070 Uiso 1 1 calc R U . . .
H64C H 1.098904 -0.115427 0.916557 0.070 Uiso 1 1 calc R U . . .
C42 C 0.63568(16) 0.38140(9) 0.71605(12) 0.0459(5) Uani 1 1 d . . . . .
H42 H 0.618898 0.344930 0.721512 0.055 Uiso 1 1 calc R U . . .
C62 C 1.07722(17) -0.14865(9) 0.80624(11) 0.0464(6) Uani 1 1 d . . . . .
H62A H 1.126259 -0.125962 0.809953 0.070 Uiso 1 1 calc R U . . .
H62B H 1.053264 -0.145781 0.766098 0.070 Uiso 1 1 calc R U . . .
H62C H 1.094985 -0.183932 0.813434 0.070 Uiso 1 1 calc R U . . .
C40 C 0.71871(17) 0.42815(9) 0.63782(13) 0.0486(6) Uani 1 1 d . . . . .
H40 H 0.741101 0.448817 0.668828 0.058 Uiso 1 1 calc R U . . .
C19 C 0.22380(14) 0.23429(9) 0.56936(13) 0.0478(6) Uani 1 1 d . . . . .
H19A H 0.187690 0.264088 0.576148 0.072 Uiso 1 1 calc R U . . .
H19B H 0.190764 0.203086 0.575328 0.072 Uiso 1 1 calc R U . . .
H19C H 0.245273 0.235088 0.528557 0.072 Uiso 1 1 calc R U . . .
C18 C 0.26517(16) 0.23362(9) 0.67722(12) 0.0473(6) Uani 1 1 d . . . . .
H18A H 0.312895 0.233485 0.705223 0.071 Uiso 1 1 calc R U . . .
H18B H 0.231338 0.202677 0.682778 0.071 Uiso 1 1 calc R U . . .
H18C H 0.229838 0.263687 0.684453 0.071 Uiso 1 1 calc R U . . .
C14 C 0.32847(16) 0.42645(9) 0.56641(13) 0.0553(7) Uani 1 1 d D U . . .
C79 C 0.7654(2) 0.25856(10) 0.81024(12) 0.0532(6) Uani 1 1 d . . . . .
H79A H 0.826702 0.255704 0.816194 0.080 Uiso 1 1 calc R U . . .
H79B H 0.736878 0.256419 0.848755 0.080 Uiso 1 1 calc R U . . .
H79C H 0.752233 0.291364 0.791468 0.080 Uiso 1 1 calc R U . . .
C90 C 0.73258(18) -0.13348(10) 0.74568(13) 0.0525(6) Uani 1 1 d . . . . .
H90A H 0.732022 -0.164215 0.720875 0.079 Uiso 1 1 calc R U . . .
H90B H 0.684860 -0.134527 0.773323 0.079 Uiso 1 1 calc R U . . .
H90C H 0.785763 -0.131956 0.768228 0.079 Uiso 1 1 calc R U . . .
C81 C 0.97216(17) 0.15610(10) 0.54935(11) 0.0501(6) Uani 1 1 d . . . . .
H81A H 0.922063 0.148968 0.524850 0.075 Uiso 1 1 calc R U . . .
H81B H 1.015985 0.130645 0.541116 0.075 Uiso 1 1 calc R U . . .
H81C H 0.993735 0.190181 0.539929 0.075 Uiso 1 1 calc R U . . .
C39 C 0.74131(17) 0.43796(9) 0.57983(14) 0.0533(7) Uani 1 1 d . . . . .
H39 H 0.778944 0.465196 0.571183 0.064 Uiso 1 1 calc R U . . .
C45 C 0.62062(19) 0.33706(11) 0.49381(12) 0.0543(6) Uani 1 1 d . . . . .
H45 H 0.578320 0.312241 0.509692 0.065 Uiso 1 1 calc R U . . .
C91 C 0.63841(16) -0.08675(10) 0.67505(14) 0.0531(6) Uani 1 1 d . . . . .
H91A H 0.633054 -0.056711 0.649365 0.080 Uiso 1 1 calc R U . . .
H91B H 0.593656 -0.086190 0.705055 0.080 Uiso 1 1 calc R U . . .
H91C H 0.633120 -0.117730 0.650942 0.080 Uiso 1 1 calc R U . . .
C32 C 0.60320(18) 0.14840(12) 0.47169(12) 0.0568(7) Uani 1 1 d . . . . .
H32A H 0.594404 0.174354 0.440911 0.085 Uiso 1 1 calc R U . . .
H32B H 0.554690 0.148156 0.498675 0.085 Uiso 1 1 calc R U . . .
H32C H 0.608842 0.114827 0.452967 0.085 Uiso 1 1 calc R U . . .
C63 C 0.93641(17) -0.17101(8) 0.84814(13) 0.0506(6) Uani 1 1 d . . . . .
H63A H 0.956288 -0.205320 0.858393 0.076 Uiso 1 1 calc R U . . .
H63B H 0.913278 -0.171126 0.807623 0.076 Uiso 1 1 calc R U . . .
H63C H 0.892239 -0.160600 0.876073 0.076 Uiso 1 1 calc R U . . .
C94 C 1.02654(17) 0.01843(10) 0.58489(14) 0.0533(6) Uani 1 1 d . . . . .
H94A H 1.043564 -0.002008 0.550485 0.080 Uiso 1 1 calc R U . . .
H94B H 1.071469 0.042831 0.594708 0.080 Uiso 1 1 calc R U . . .
H94C H 0.974325 0.036965 0.575402 0.080 Uiso 1 1 calc R U . . .
C67 C 1.04652(19) 0.24159(9) 0.86072(11) 0.0583(8) Uani 1 1 d D U . . .
C31 C 0.75691(18) 0.16437(11) 0.46335(12) 0.0525(6) Uani 1 1 d . . . . .
H31A H 0.764875 0.131365 0.443707 0.079 Uiso 1 1 calc R U . . .
H31B H 0.808745 0.173659 0.484884 0.079 Uiso 1 1 calc R U . . .
H31C H 0.744233 0.190471 0.433408 0.079 Uiso 1 1 calc R U . . .
C34 C 0.53546(16) 0.04029(10) 0.71066(13) 0.0523(6) Uani 1 1 d . . . . .
H34A H 0.496773 0.042516 0.676550 0.078 Uiso 1 1 calc R U . . .
H34B H 0.502933 0.041855 0.747604 0.078 Uiso 1 1 calc R U . . .
H34C H 0.566587 0.007995 0.709026 0.078 Uiso 1 1 calc R U . . .
C22 C 0.25493(16) 0.04532(10) 0.54570(14) 0.0538(7) Uani 1 1 d . . . . .
H22A H 0.230523 0.050205 0.585275 0.081 Uiso 1 1 calc R U . . .
H22B H 0.238588 0.011733 0.530345 0.081 Uiso 1 1 calc R U . . .
H22C H 0.233854 0.071895 0.518806 0.081 Uiso 1 1 calc R U . . .
C44 C 0.70305(19) 0.39382(12) 0.76199(13) 0.0586(7) Uani 1 1 d . . . . .
H44A H 0.754215 0.373986 0.753689 0.088 Uiso 1 1 calc R U . . .
H44B H 0.682161 0.385206 0.801709 0.088 Uiso 1 1 calc R U . . .
H44C H 0.716336 0.430295 0.760309 0.088 Uiso 1 1 calc R U . . .
C21 C 0.3815(2) 0.00469(10) 0.58977(16) 0.0668(9) Uani 1 1 d . . . . .
H21A H 0.360158 0.009768 0.630190 0.100 Uiso 1 1 calc R U . . .
H21B H 0.443490 0.003926 0.590607 0.100 Uiso 1 1 calc R U . . .
H21C H 0.360011 -0.027687 0.573999 0.100 Uiso 1 1 calc R U . . .
C23 C 0.3878(2) 0.04207(13) 0.48741(15) 0.0698(9) Uani 1 1 d . . . . .
H23A H 0.370817 0.008837 0.471392 0.105 Uiso 1 1 calc R U . . .
H23B H 0.449732 0.043973 0.489341 0.105 Uiso 1 1 calc R U . . .
H23C H 0.366264 0.069217 0.461491 0.105 Uiso 1 1 calc R U . . .
C93 C 1.09029(18) -0.04846(14) 0.65114(18) 0.0755(10) Uani 1 1 d . . . . .
H93A H 1.081561 -0.068190 0.687611 0.113 Uiso 1 1 calc R U . . .
H93B H 1.139157 -0.025849 0.656356 0.113 Uiso 1 1 calc R U . . .
H93C H 1.100728 -0.071788 0.617923 0.113 Uiso 1 1 calc R U . . .
C46 C 0.6896(3) 0.30690(13) 0.46314(14) 0.0780(11) Uani 1 1 d . . . . .
H46A H 0.732508 0.330379 0.447756 0.117 Uiso 1 1 calc R U . . .
H46B H 0.664987 0.287389 0.430151 0.117 Uiso 1 1 calc R U . . .
H46C H 0.715928 0.283443 0.491673 0.117 Uiso 1 1 calc R U . . .
C47 C 0.5757(3) 0.37064(16) 0.44814(16) 0.0827(11) Uani 1 1 d . . . . .
H47A H 0.530719 0.390038 0.467710 0.124 Uiso 1 1 calc R U . . .
H47B H 0.551004 0.349164 0.416888 0.124 Uiso 1 1 calc R U . . .
H47C H 0.616491 0.394294 0.430487 0.124 Uiso 1 1 calc R U . . .
C43 C 0.5586(2) 0.4143(2) 0.72836(17) 0.0954(14) Uani 1 1 d . . . . .
H43A H 0.572772 0.450227 0.721588 0.143 Uiso 1 1 calc R U . . .
H43B H 0.541019 0.409655 0.769735 0.143 Uiso 1 1 calc R U . . .
H43C H 0.512243 0.404294 0.701684 0.143 Uiso 1 1 calc R U . . .
C102 C 0.6150(3) 0.71595(17) 0.55837(18) 0.1034(12) Uani 1 1 d D U . . .
H102 H 0.625758 0.701539 0.520390 0.124 Uiso 1 1 calc R U . . .
C105 C 0.5798(3) 0.75662(17) 0.66922(18) 0.1030(12) Uani 1 1 d D U . . .
H105 H 0.566348 0.770140 0.707210 0.124 Uiso 1 1 calc R U . . .
C104 C 0.5588(3) 0.78297(16) 0.6181(2) 0.1059(12) Uani 1 1 d D U . . .
H104 H 0.532016 0.815315 0.620948 0.127 Uiso 1 1 calc R U . . .
C101 C 0.6380(3) 0.69010(17) 0.60916(19) 0.1078(12) Uani 1 1 d D U . . .
H101 H 0.666104 0.658163 0.606248 0.129 Uiso 1 1 calc R U . . .
C106 C 0.6205(3) 0.71042(17) 0.66425(18) 0.1075(13) Uani 1 1 d D U . . .
H106 H 0.636686 0.692373 0.699136 0.129 Uiso 1 1 calc R U . . .
C103 C 0.5764(3) 0.76263(17) 0.56283(19) 0.1076(13) Uani 1 1 d D U . . .
H103 H 0.561823 0.781027 0.527869 0.129 Uiso 1 1 calc R U . . .
C17 C 0.3766(3) 0.44829(19) 0.5121(2) 0.0736(14) Uani 0.657(5) 1 d D U P A 1
H17A H 0.352411 0.481416 0.501179 0.110 Uiso 0.657(5) 1 calc R U P A 1
H17B H 0.371250 0.424697 0.478534 0.110 Uiso 0.657(5) 1 calc R U P A 1
H17C H 0.436521 0.452546 0.522439 0.110 Uiso 0.657(5) 1 calc R U P A 1
C70 C 1.0971(4) 0.23772(16) 0.9179(2) 0.0683(15) Uani 0.615(4) 1 d D U P B 1
H70A H 1.129999 0.269031 0.923644 0.102 Uiso 0.615(4) 1 calc R U P B 1
H70B H 1.135576 0.208480 0.915627 0.102 Uiso 0.615(4) 1 calc R U P B 1
H70C H 1.058438 0.233141 0.951417 0.102 Uiso 0.615(4) 1 calc R U P B 1
C16 C 0.3397(4) 0.46343(17) 0.6182(2) 0.0782(15) Uani 0.657(5) 1 d D U P A 1
H16A H 0.315339 0.496582 0.607491 0.117 Uiso 0.657(5) 1 calc R U P A 1
H16B H 0.400156 0.467533 0.626932 0.117 Uiso 0.657(5) 1 calc R U P A 1
H16C H 0.310898 0.449959 0.653297 0.117 Uiso 0.657(5) 1 calc R U P A 1
C15 C 0.2352(3) 0.42277(19) 0.5487(3) 0.0858(17) Uani 0.657(5) 1 d D U P A 1
H15A H 0.201543 0.413557 0.583526 0.129 Uiso 0.657(5) 1 calc R U P A 1
H15B H 0.228262 0.396635 0.517871 0.129 Uiso 0.657(5) 1 calc R U P A 1
H15C H 0.216025 0.455772 0.533196 0.129 Uiso 0.657(5) 1 calc R U P A 1
C69 C 0.9872(4) 0.28739(16) 0.8626(3) 0.0880(18) Uani 0.615(4) 1 d D U P B 1
H69A H 0.947417 0.283378 0.895582 0.132 Uiso 0.615(4) 1 calc R U P B 1
H69B H 0.955649 0.289632 0.825055 0.132 Uiso 0.615(4) 1 calc R U P B 1
H69C H 1.020329 0.318604 0.868396 0.132 Uiso 0.615(4) 1 calc R U P B 1
C68 C 1.1109(4) 0.2498(2) 0.8094(2) 0.0924(18) Uani 0.615(4) 1 d D U P B 1
H68A H 1.141732 0.281767 0.815980 0.139 Uiso 0.615(4) 1 calc R U P B 1
H68B H 1.080494 0.251493 0.771404 0.139 Uiso 0.615(4) 1 calc R U P B 1
H68C H 1.151051 0.221319 0.808662 0.139 Uiso 0.615(4) 1 calc R U P B 1
C68A C 1.0384(5) 0.2838(2) 0.8167(3) 0.067(2) Uani 0.385(4) 1 d D U P B 2
H68D H 1.073564 0.312662 0.829416 0.101 Uiso 0.385(4) 1 calc R U P B 2
H68E H 0.979144 0.294649 0.814154 0.101 Uiso 0.385(4) 1 calc R U P B 2
H68F H 1.057205 0.271909 0.777640 0.101 Uiso 0.385(4) 1 calc R U P B 2
C69A C 1.0082(6) 0.2598(3) 0.9212(3) 0.078(2) Uani 0.385(4) 1 d D U P B 2
H69D H 1.043402 0.287089 0.937884 0.116 Uiso 0.385(4) 1 calc R U P B 2
H69E H 1.006473 0.231092 0.949084 0.116 Uiso 0.385(4) 1 calc R U P B 2
H69F H 0.950636 0.272607 0.914497 0.116 Uiso 0.385(4) 1 calc R U P B 2
C70A C 1.1400(4) 0.2292(3) 0.8727(4) 0.082(2) Uani 0.385(4) 1 d D U P B 2
H70D H 1.166470 0.217402 0.835861 0.122 Uiso 0.385(4) 1 calc R U P B 2
H70E H 1.144084 0.202451 0.902963 0.122 Uiso 0.385(4) 1 calc R U P B 2
H70F H 1.169107 0.259942 0.886870 0.122 Uiso 0.385(4) 1 calc R U P B 2
C16A C 0.2738(6) 0.4438(3) 0.6198(3) 0.073(2) Uani 0.343(5) 1 d D U P A 2
H16D H 0.307782 0.442334 0.656334 0.109 Uiso 0.343(5) 1 calc R U P A 2
H16E H 0.224795 0.421137 0.623568 0.109 Uiso 0.343(5) 1 calc R U P A 2
H16F H 0.254345 0.478819 0.613185 0.109 Uiso 0.343(5) 1 calc R U P A 2
C17A C 0.3938(4) 0.4677(3) 0.5538(5) 0.076(2) Uani 0.343(5) 1 d D U P A 2
H17D H 0.435737 0.454558 0.525689 0.114 Uiso 0.343(5) 1 calc R U P A 2
H17E H 0.422075 0.477439 0.590916 0.114 Uiso 0.343(5) 1 calc R U P A 2
H17F H 0.365514 0.497507 0.536511 0.114 Uiso 0.343(5) 1 calc R U P A 2
C15A C 0.2686(6) 0.4202(3) 0.5129(4) 0.078(2) Uani 0.343(5) 1 d D U P A 2
H15D H 0.250391 0.453901 0.498961 0.117 Uiso 0.343(5) 1 calc R U P A 2
H15E H 0.219062 0.400270 0.524726 0.117 Uiso 0.343(5) 1 calc R U P A 2
H15F H 0.298318 0.402490 0.480768 0.117 Uiso 0.343(5) 1 calc R U P A 2
C99 C 0.8405(3) 0.5712(2) 0.7519(2) 0.1139(13) Uani 1 1 d D U . . .
H99 H 0.896091 0.570000 0.768122 0.137 Uiso 1 1 calc R U . . .
C96 C 0.6777(3) 0.57637(19) 0.70566(19) 0.1036(12) Uani 1 1 d D U . . .
H96 H 0.621317 0.576957 0.690729 0.124 Uiso 1 1 calc R U . . .
C95 C 0.7438(3) 0.55961(19) 0.67011(19) 0.1067(12) Uani 1 1 d D U . . .
H95 H 0.734836 0.551712 0.629333 0.128 Uiso 1 1 calc R U . . .
C97 C 0.6951(3) 0.59207(17) 0.76279(17) 0.0930(11) Uani 1 1 d D U . . .
H97 H 0.650393 0.604640 0.786806 0.112 Uiso 1 1 calc R U . . .
C100 C 0.8253(3) 0.5547(2) 0.6965(2) 0.1171(14) Uani 1 1 d D U . . .
H100 H 0.869764 0.539351 0.674551 0.141 Uiso 1 1 calc R U . . .
C98 C 0.7739(3) 0.59003(19) 0.78536(19) 0.1014(12) Uani 1 1 d D U . . .
H98 H 0.784154 0.601660 0.824752 0.122 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
Mg2 N4 2.0232(16) . ?
Mg2 N3 2.0285(16) . ?
Mg2 O2 2.0449(14) . ?
Mg2 C26 2.4317(19) . ?
Mg2 C27 2.810(2) . ?
Mg1 N2 2.0209(17) . ?
Mg1 N1 2.0236(17) . ?
Mg1 O1 2.0546(15) . ?
Mg1 C75 2.4940(19) . ?
O2 C48 1.401(2) . ?
O2 C60 1.4085(19) . ?
O1 C1 1.402(2) . ?
O1 C13 1.404(2) . ?
N4 C59 1.380(2) . ?
N4 C83 1.431(2) . ?
N3 C49 1.394(2) . ?
N3 C71 1.418(2) . ?
N1 C2 1.395(2) . ?
N1 C24 1.421(2) . ?
N2 C12 1.389(3) . ?
N2 C36 1.436(2) . ?
C48 C53 1.372(3) . ?
C48 C49 1.403(2) . ?
C59 C58 1.404(2) . ?
C59 C60 1.408(2) . ?
C49 C50 1.401(3) . ?
C83 C84 1.411(3) . ?
C83 C88 1.412(3) . ?
C55 C60 1.367(3) . ?
C55 C56 1.412(2) . ?
C55 C54 1.535(2) . ?
C71 C76 1.414(3) . ?
C71 C72 1.419(3) . ?
C72 C73 1.394(3) . ?
C72 C80 1.528(3) . ?
C24 C29 1.415(3) . ?
C24 C25 1.421(3) . ?
C53 C52 1.398(3) . ?
C53 C54 1.534(2) . ?
C54 C66 1.533(3) . ?
C54 C65 1.537(3) . ?
C84 C85 1.394(3) . ?
C84 C92 1.521(3) . ?
C88 C87 1.397(3) . ?
C88 C89 1.518(3) . ?
C76 C75 1.404(3) . ?
C76 C77 1.522(3) . ?
C29 C28 1.399(3) . ?
C29 C30 1.525(3) . ?
C13 C8 1.375(3) . ?
C13 C12 1.407(3) . ?
C58 C57 1.396(3) . ?
C75 C74 1.384(3) . ?
C56 C57 1.396(3) . ?
C2 C3 1.398(3) . ?
C2 C1 1.405(3) . ?
C73 C74 1.386(3) . ?
C61 C64 1.523(3) . ?
C61 C62 1.526(3) . ?
C61 C63 1.531(3) . ?
C61 C57 1.543(2) . ?
C1 C6 1.374(3) . ?
C36 C41 1.411(3) . ?
C36 C37 1.413(3) . ?
C25 C26 1.404(3) . ?
C25 C33 1.519(3) . ?
C6 C5 1.401(3) . ?
C6 C7 1.542(3) . ?
C27 C28 1.381(3) . ?
C27 C26 1.387(3) . ?
C50 C51 1.401(3) . ?
C80 C81 1.518(3) . ?
C80 C82 1.533(3) . ?
C52 C51 1.398(3) . ?
C12 C11 1.401(3) . ?
C8 C9 1.402(3) . ?
C8 C7 1.534(3) . ?
C85 C86 1.383(3) . ?
C3 C4 1.403(3) . ?
C89 C91 1.530(3) . ?
C89 C90 1.534(3) . ?
C77 C79 1.533(3) . ?
C77 C78 1.539(3) . ?
C5 C4 1.392(3) . ?
C7 C18 1.533(3) . ?
C7 C19 1.539(3) . ?
C87 C86 1.379(3) . ?
C4 C20 1.538(3) . ?
C37 C38 1.395(3) . ?
C37 C45 1.520(4) . ?
C41 C40 1.401(3) . ?
C41 C42 1.520(3) . ?
C51 C67 1.538(3) . ?
C92 C94 1.524(3) . ?
C92 C93 1.529(4) . ?
C30 C31 1.520(3) . ?
C30 C32 1.531(3) . ?
C9 C10 1.391(3) . ?
C33 C34 1.534(3) . ?
C33 C35 1.539(3) . ?
C20 C22 1.529(3) . ?
C20 C23 1.531(4) . ?
C20 C21 1.534(4) . ?
C10 C11 1.401(3) . ?
C10 C14 1.545(3) . ?
C38 C39 1.372(4) . ?
C42 C44 1.515(4) . ?
C42 C43 1.519(4) . ?
C40 C39 1.378(4) . ?
C14 C17A 1.522(6) . ?
C14 C16 1.524(4) . ?
C14 C15 1.527(4) . ?
C14 C15A 1.536(6) . ?
C14 C16A 1.550(6) . ?
C14 C17 1.551(4) . ?
C45 C46 1.515(4) . ?
C45 C47 1.525(4) . ?
C67 C68A 1.490(5) . ?
C67 C70 1.514(4) . ?
C67 C69 1.524(5) . ?
C67 C70A 1.534(6) . ?
C67 C68 1.556(5) . ?
C67 C69A 1.566(5) . ?
C102 C103 1.371(5) . ?
C102 C101 1.376(5) . ?
C105 C104 1.380(5) . ?
C105 C106 1.376(5) . ?
C104 C103 1.383(5) . ?
C101 C106 1.378(5) . ?
C99 C100 1.339(5) . ?
C99 C98 1.387(5) . ?
C96 C97 1.375(5) . ?
C96 C95 1.391(5) . ?
C95 C100 1.421(5) . ?
C97 C98 1.343(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
N4 Mg2 N3 149.43(7) . . ?
N4 Mg2 O2 79.79(6) . . ?
N3 Mg2 O2 79.69(6) . . ?
N4 Mg2 C26 93.58(6) . . ?
N3 Mg2 C26 116.09(7) . . ?
O2 Mg2 C26 144.71(7) . . ?
N4 Mg2 C27 89.49(6) . . ?
N3 Mg2 C27 112.37(6) . . ?
O2 Mg2 C27 167.89(6) . . ?
C26 Mg2 C27 29.56(7) . . ?
N2 Mg1 N1 150.65(8) . . ?
N2 Mg1 O1 79.14(6) . . ?
N1 Mg1 O1 79.15(6) . . ?
N2 Mg1 C75 95.04(7) . . ?
N1 Mg1 C75 112.77(7) . . ?
O1 Mg1 C75 154.93(7) . . ?
C48 O2 C60 115.68(13) . . ?
C48 O2 Mg2 113.79(10) . . ?
C60 O2 Mg2 114.39(10) . . ?
C1 O1 C13 116.00(15) . . ?
C1 O1 Mg1 114.79(11) . . ?
C13 O1 Mg1 114.68(12) . . ?
C59 N4 C83 115.60(14) . . ?
C59 N4 Mg2 114.07(12) . . ?
C83 N4 Mg2 129.46(12) . . ?
C49 N3 C71 117.71(14) . . ?
C49 N3 Mg2 113.11(11) . . ?
C71 N3 Mg2 129.17(11) . . ?
C2 N1 C24 115.91(15) . . ?
C2 N1 Mg1 114.14(12) . . ?
C24 N1 Mg1 129.86(12) . . ?
C12 N2 C36 114.57(16) . . ?
C12 N2 Mg1 114.27(13) . . ?
C36 N2 Mg1 129.89(13) . . ?
C53 C48 O2 120.41(15) . . ?
C53 C48 C49 125.57(16) . . ?
O2 C48 C49 113.99(15) . . ?
N4 C59 C58 127.66(16) . . ?
N4 C59 C60 117.68(15) . . ?
C58 C59 C60 114.65(16) . . ?
N3 C49 C50 127.53(17) . . ?
N3 C49 C48 117.20(16) . . ?
C50 C49 C48 115.16(16) . . ?
C84 C83 C88 119.60(17) . . ?
C84 C83 N4 119.41(17) . . ?
C88 C83 N4 120.95(17) . . ?
C60 C55 C56 116.81(16) . . ?
C60 C55 C54 118.67(15) . . ?
C56 C55 C54 124.48(16) . . ?
C55 C60 C59 126.01(16) . . ?
C55 C60 O2 120.59(15) . . ?
C59 C60 O2 113.34(15) . . ?
C76 C71 N3 121.38(16) . . ?
C76 C71 C72 119.69(16) . . ?
N3 C71 C72 118.90(16) . . ?
C73 C72 C71 119.10(17) . . ?
C73 C72 C80 120.95(18) . . ?
C71 C72 C80 119.87(16) . . ?
C29 C24 C25 119.77(17) . . ?
C29 C24 N1 119.54(17) . . ?
C25 C24 N1 120.69(18) . . ?
C48 C53 C52 117.11(17) . . ?
C48 C53 C54 118.71(16) . . ?
C52 C53 C54 124.12(17) . . ?
C66 C54 C53 111.06(16) . . ?
C66 C54 C55 111.58(15) . . ?
C53 C54 C55 108.52(14) . . ?
C66 C54 C65 109.98(16) . . ?
C53 C54 C65 107.07(15) . . ?
C55 C54 C65 108.49(15) . . ?
C85 C84 C83 119.51(19) . . ?
C85 C84 C92 118.8(2) . . ?
C83 C84 C92 121.72(18) . . ?
C87 C88 C83 118.75(19) . . ?
C87 C88 C89 119.16(18) . . ?
C83 C88 C89 122.09(17) . . ?
C75 C76 C71 118.69(18) . . ?
C75 C76 C77 117.88(17) . . ?
C71 C76 C77 123.41(17) . . ?
C28 C29 C24 119.38(19) . . ?
C28 C29 C30 119.9(2) . . ?
C24 C29 C30 120.67(17) . . ?
C8 C13 O1 121.54(18) . . ?
C8 C13 C12 125.37(18) . . ?
O1 C13 C12 113.03(17) . . ?
C57 C58 C59 122.03(17) . . ?
C74 C75 C76 121.63(18) . . ?
C74 C75 Mg1 92.67(12) . . ?
C76 C75 Mg1 108.55(12) . . ?
C57 C56 C55 120.32(17) . . ?
N1 C2 C3 127.04(18) . . ?
N1 C2 C1 117.33(17) . . ?
C3 C2 C1 115.50(17) . . ?
C74 C73 C72 121.45(19) . . ?
C75 C74 C73 119.26(17) . . ?
C64 C61 C62 108.81(19) . . ?
C64 C61 C63 107.8(2) . . ?
C62 C61 C63 109.1(2) . . ?
C64 C61 C57 112.65(16) . . ?
C62 C61 C57 109.17(17) . . ?
C63 C61 C57 109.22(17) . . ?
C6 C1 O1 121.40(17) . . ?
C6 C1 C2 125.33(18) . . ?
O1 C1 C2 113.16(16) . . ?
C41 C36 C37 120.02(19) . . ?
C41 C36 N2 120.03(19) . . ?
C37 C36 N2 119.9(2) . . ?
C26 C25 C24 118.10(19) . . ?
C26 C25 C33 118.33(18) . . ?
C24 C25 C33 123.56(18) . . ?
C1 C6 C5 116.64(18) . . ?
C1 C6 C7 119.43(18) . . ?
C5 C6 C7 123.91(18) . . ?
C56 C57 C58 119.88(17) . . ?
C56 C57 C61 121.97(17) . . ?
C58 C57 C61 118.15(17) . . ?
C28 C27 C26 119.28(18) . . ?
C28 C27 Mg2 122.69(14) . . ?
C26 C27 Mg2 59.90(11) . . ?
C51 C50 C49 121.98(17) . . ?
C81 C80 C72 115.28(18) . . ?
C81 C80 C82 108.36(19) . . ?
C72 C80 C82 111.21(17) . . ?
C53 C52 C51 120.91(18) . . ?
N2 C12 C11 127.22(19) . . ?
N2 C12 C13 117.40(17) . . ?
C11 C12 C13 115.37(18) . . ?
C27 C28 C29 121.3(2) . . ?
C13 C8 C9 116.63(19) . . ?
C13 C8 C7 119.44(18) . . ?
C9 C8 C7 123.92(18) . . ?
C86 C85 C84 120.6(2) . . ?
C27 C26 C25 122.06(18) . . ?
C27 C26 Mg2 90.53(12) . . ?
C25 C26 Mg2 107.07(13) . . ?
C2 C3 C4 121.91(18) . . ?
C88 C89 C91 112.4(2) . . ?
C88 C89 C90 111.11(19) . . ?
C91 C89 C90 108.9(2) . . ?
C76 C77 C79 111.85(19) . . ?
C76 C77 C78 111.57(18) . . ?
C79 C77 C78 109.1(2) . . ?
C4 C5 C6 121.54(18) . . ?
C18 C7 C8 108.39(18) . . ?
C18 C7 C19 109.50(19) . . ?
C8 C7 C19 110.81(19) . . ?
C18 C7 C6 109.10(18) . . ?
C8 C7 C6 109.02(16) . . ?
C19 C7 C6 110.00(18) . . ?
C86 C87 C88 121.4(2) . . ?
C5 C4 C3 118.99(18) . . ?
C5 C4 C20 122.32(18) . . ?
C3 C4 C20 118.60(18) . . ?
C38 C37 C36 118.8(2) . . ?
C38 C37 C45 118.9(2) . . ?
C36 C37 C45 122.3(2) . . ?
C87 C86 C85 119.94(19) . . ?
C40 C41 C36 118.5(2) . . ?
C40 C41 C42 119.0(2) . . ?
C36 C41 C42 122.36(19) . . ?
C52 C51 C50 119.25(18) . . ?
C52 C51 C67 120.27(18) . . ?
C50 C51 C67 120.46(18) . . ?
C84 C92 C94 112.3(2) . . ?
C84 C92 C93 111.3(2) . . ?
C94 C92 C93 110.5(2) . . ?
C31 C30 C29 115.24(18) . . ?
C31 C30 C32 108.3(2) . . ?
C29 C30 C32 110.96(19) . . ?
C10 C9 C8 121.36(19) . . ?
C25 C33 C34 113.6(2) . . ?
C25 C33 C35 111.59(18) . . ?
C34 C33 C35 107.91(19) . . ?
C22 C20 C23 108.4(2) . . ?
C22 C20 C21 107.4(2) . . ?
C23 C20 C21 109.6(3) . . ?
C22 C20 C4 112.34(19) . . ?
C23 C20 C4 108.2(2) . . ?
C21 C20 C4 110.80(19) . . ?
C9 C10 C11 119.39(19) . . ?
C9 C10 C14 120.9(2) . . ?
C11 C10 C14 119.7(2) . . ?
C12 C11 C10 121.7(2) . . ?
C39 C38 C37 121.3(2) . . ?
C44 C42 C41 114.7(2) . . ?
C44 C42 C43 108.3(2) . . ?
C41 C42 C43 109.9(2) . . ?
C39 C40 C41 121.2(2) . . ?
C16 C14 C15 110.4(3) . . ?
C17A C14 C15A 110.1(4) . . ?
C17A C14 C10 113.9(4) . . ?
C16 C14 C10 109.4(3) . . ?
C15 C14 C10 112.9(3) . . ?
C15A C14 C10 109.8(4) . . ?
C17A C14 C16A 108.5(4) . . ?
C15A C14 C16A 107.2(4) . . ?
C10 C14 C16A 107.0(3) . . ?
C16 C14 C17 108.1(3) . . ?
C15 C14 C17 107.1(3) . . ?
C10 C14 C17 108.8(2) . . ?
C38 C39 C40 120.1(2) . . ?
C46 C45 C37 111.8(3) . . ?
C46 C45 C47 109.2(3) . . ?
C37 C45 C47 112.2(3) . . ?
C70 C67 C69 110.6(3) . . ?
C68A C67 C70A 110.7(4) . . ?
C68A C67 C51 114.9(3) . . ?
C70 C67 C51 114.0(2) . . ?
C69 C67 C51 110.7(3) . . ?
C70A C67 C51 110.3(3) . . ?
C70 C67 C68 107.1(3) . . ?
C69 C67 C68 108.4(3) . . ?
C51 C67 C68 105.6(3) . . ?
C68A C67 C69A 108.5(4) . . ?
C70A C67 C69A 106.8(4) . . ?
C51 C67 C69A 105.2(3) . . ?
C103 C102 C101 119.7(4) . . ?
C104 C105 C106 118.9(4) . . ?
C105 C104 C103 120.5(4) . . ?
C106 C101 C102 120.2(4) . . ?
C101 C106 C105 120.6(4) . . ?
C102 C103 C104 120.1(4) . . ?
C100 C99 C98 119.1(4) . . ?
C97 C96 C95 119.0(4) . . ?
C96 C95 C100 118.1(4) . . ?
C98 C97 C96 121.4(4) . . ?
C99 C100 C95 121.1(4) . . ?
C97 C98 C99 120.9(4) . . ?

_refine_diff_density_max         0.738
_refine_diff_density_min         -0.460
_refine_diff_density_rms         0.047

####################################################################### 
# 
# 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_030jhjh19_a
_database_code_depnum_ccdc_archive 'CCDC 2082998'
loop_
_audit_author_name
_audit_author_address
'Jamie Hicks'
;Australian National University
United Kingdom
;
_audit_update_record             
;
2021-06-12 deposited with the CCDC.	2021-06-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C55 H82 Ca N2 O3, C6 H6'
_chemical_formula_sum            'C61 H88 Ca N2 O3'
_chemical_formula_weight         937.41

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'
N N 0.0311 0.0180 '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'
Ca Ca 0.3641 1.2855 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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                   13.69890(10)
_cell_length_b                   21.4450(2)
_cell_length_c                   19.4889(2)
_cell_angle_alpha                90
_cell_angle_beta                 94.2990(10)
_cell_angle_gamma                90
_cell_volume                     5709.20(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    15961
_cell_measurement_theta_min      4.3230
_cell_measurement_theta_max      73.6490

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.091
_exptl_crystal_F_000             2048
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    1.268
_shelx_estimated_absorpt_T_min   0.768
_shelx_estimated_absorpt_T_max   0.863
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.83284
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.36a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 8.1297
_diffrn_reflns_number            34485
_diffrn_reflns_av_unetI/netI     0.0268
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.837
_diffrn_reflns_theta_max         73.755
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measured_fraction_theta_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_point_group_measured_fraction_full 0.980
_reflns_number_total             11154
_reflns_number_gt                9872
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0542P)²+1.8455P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11154
_refine_ls_number_parameters     664
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0406
_refine_ls_wR_factor_ref         0.1112
_refine_ls_wR_factor_gt          0.1065
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Ca1 Ca 0.70457(2) 0.29190(2) 0.71412(2) 0.02289(8) Uani 1 1 d . . . . .
O1 O 0.82363(6) 0.23967(4) 0.65649(5) 0.02243(19) Uani 1 1 d . . . . .
O2 O 0.57470(9) 0.35209(6) 0.75015(8) 0.0577(4) Uani 1 1 d . . . . .
O3 O 0.78256(9) 0.26815(7) 0.82266(6) 0.0455(3) Uani 1 1 d D U . . .
N1 N 0.81147(8) 0.36179(5) 0.66723(6) 0.0219(2) Uani 1 1 d . . . . .
N2 N 0.64164(8) 0.19893(5) 0.66678(6) 0.0218(2) Uani 1 1 d . . . . .
C1 C 0.89927(9) 0.27328(6) 0.62895(6) 0.0206(2) Uani 1 1 d . . . . .
C2 C 0.89043(9) 0.33872(6) 0.63566(6) 0.0210(2) Uani 1 1 d . . . . .
C3 C 0.96383(10) 0.37385(6) 0.60682(7) 0.0251(3) Uani 1 1 d . . . . .
H3 H 0.961556 0.418025 0.609909 0.030 Uiso 1 1 calc R U . . .
C4 C 1.04011(10) 0.34619(6) 0.57374(7) 0.0269(3) Uani 1 1 d . . . . .
C5 C 1.04403(10) 0.28153(6) 0.56944(7) 0.0265(3) Uani 1 1 d . . . . .
H5 H 1.096040 0.262433 0.547572 0.032 Uiso 1 1 calc R U . . .
C6 C 0.97253(9) 0.24391(6) 0.59685(7) 0.0232(3) Uani 1 1 d . . . . .
C7 C 0.97653(10) 0.17247(6) 0.59448(8) 0.0281(3) Uani 1 1 d . . . . .
C8 C 0.87337(9) 0.14582(6) 0.59917(7) 0.0230(3) Uani 1 1 d . . . . .
C9 C 0.84777(10) 0.08579(6) 0.57579(7) 0.0274(3) Uani 1 1 d . . . . .
H9 H 0.894803 0.061004 0.554916 0.033 Uiso 1 1 calc R U . . .
C10 C 0.75461(10) 0.06193(6) 0.58268(8) 0.0291(3) Uani 1 1 d . . . . .
C11 C 0.68538(10) 0.09913(6) 0.61236(7) 0.0275(3) Uani 1 1 d . . . . .
H11 H 0.621402 0.082931 0.615872 0.033 Uiso 1 1 calc R U . . .
C12 C 0.70654(9) 0.15954(6) 0.63723(6) 0.0215(2) Uani 1 1 d . . . . .
C13 C 0.80366(9) 0.17999(6) 0.62998(6) 0.0207(2) Uani 1 1 d . . . . .
C14 C 0.72432(11) -0.00415(7) 0.55912(10) 0.0403(4) Uani 1 1 d . . . . .
C15 C 0.80717(13) -0.03945(8) 0.52801(11) 0.0477(4) Uani 1 1 d . . . . .
H15A H 0.783988 -0.080852 0.513057 0.072 Uiso 1 1 calc R U . . .
H15B H 0.862420 -0.043870 0.562627 0.072 Uiso 1 1 calc R U . . .
H15C H 0.828271 -0.016269 0.488388 0.072 Uiso 1 1 calc R U . . .
C16 C 0.69426(16) -0.04193(8) 0.62153(13) 0.0612(6) Uani 1 1 d . . . . .
H16A H 0.675168 -0.084143 0.606678 0.092 Uiso 1 1 calc R U . . .
H16B H 0.638887 -0.021405 0.641240 0.092 Uiso 1 1 calc R U . . .
H16C H 0.749640 -0.044235 0.656316 0.092 Uiso 1 1 calc R U . . .
C17 C 0.63823(17) 0.00021(11) 0.50510(15) 0.0786(9) Uani 1 1 d . . . . .
H17A H 0.657276 0.024922 0.465971 0.118 Uiso 1 1 calc R U . . .
H17B H 0.582792 0.020275 0.525221 0.118 Uiso 1 1 calc R U . . .
H17C H 0.619251 -0.041782 0.489367 0.118 Uiso 1 1 calc R U . . .
C18 C 1.04170(12) 0.14900(8) 0.65639(12) 0.0516(5) Uani 1 1 d . . . . .
H18A H 1.108102 0.165465 0.654052 0.077 Uiso 1 1 calc R U . . .
H18B H 1.043635 0.103328 0.655763 0.077 Uiso 1 1 calc R U . . .
H18C H 1.015062 0.163204 0.698987 0.077 Uiso 1 1 calc R U . . .
C19 C 1.02006(14) 0.15020(8) 0.52796(12) 0.0526(5) Uani 1 1 d . . . . .
H19A H 0.979466 0.165492 0.487928 0.079 Uiso 1 1 calc R U . . .
H19B H 1.021611 0.104517 0.527140 0.079 Uiso 1 1 calc R U . . .
H19C H 1.086749 0.166436 0.526552 0.079 Uiso 1 1 calc R U . . .
C20 C 1.11418(11) 0.38833(7) 0.54052(9) 0.0356(3) Uani 1 1 d . . . . .
C21 C 1.15221(15) 0.43914(10) 0.59123(12) 0.0575(5) Uani 1 1 d . . . . .
H21A H 1.178284 0.419693 0.634277 0.086 Uiso 1 1 calc R U . . .
H21B H 1.098425 0.467274 0.600600 0.086 Uiso 1 1 calc R U . . .
H21C H 1.204177 0.462870 0.571173 0.086 Uiso 1 1 calc R U . . .
C22 C 1.06316(15) 0.41928(10) 0.47699(11) 0.0563(5) Uani 1 1 d . . . . .
H22A H 1.107931 0.449048 0.457649 0.085 Uiso 1 1 calc R U . . .
H22B H 1.004631 0.441294 0.489987 0.085 Uiso 1 1 calc R U . . .
H22C H 1.044178 0.387356 0.442555 0.085 Uiso 1 1 calc R U . . .
C23 C 1.20309(14) 0.35203(9) 0.51963(13) 0.0599(6) Uani 1 1 d . . . . .
H23A H 1.182347 0.321782 0.483764 0.090 Uiso 1 1 calc R U . . .
H23B H 1.233520 0.329986 0.559774 0.090 Uiso 1 1 calc R U . . .
H23C H 1.250488 0.381019 0.501948 0.090 Uiso 1 1 calc R U . . .
C24 C 0.79939(9) 0.42771(6) 0.66628(7) 0.0230(3) Uani 1 1 d . . . . .
C25 C 0.72832(10) 0.45437(6) 0.61883(7) 0.0268(3) Uani 1 1 d . . . . .
C26 C 0.71212(11) 0.51868(7) 0.62019(8) 0.0332(3) Uani 1 1 d . . . . .
H26 H 0.664023 0.536614 0.588494 0.040 Uiso 1 1 calc R U . . .
C27 C 0.76467(12) 0.55661(7) 0.66670(8) 0.0354(3) Uani 1 1 d . . . . .
H27 H 0.753444 0.600329 0.666587 0.043 Uiso 1 1 calc R U . . .
C28 C 0.83336(12) 0.53067(7) 0.71318(8) 0.0356(3) Uani 1 1 d . . . . .
H28 H 0.868954 0.556893 0.745409 0.043 Uiso 1 1 calc R U . . .
C29 C 0.85210(11) 0.46651(7) 0.71416(7) 0.0293(3) Uani 1 1 d . . . . .
C30 C 0.92692(13) 0.44010(8) 0.76786(9) 0.0405(4) Uani 1 1 d . . . . .
H30 H 0.936826 0.395121 0.756759 0.049 Uiso 1 1 calc R U . . .
C31 C 0.88889(17) 0.44361(12) 0.83963(10) 0.0615(6) Uani 1 1 d . . . . .
H31A H 0.873900 0.487049 0.850386 0.092 Uiso 1 1 calc R U . . .
H31B H 0.938976 0.427691 0.873718 0.092 Uiso 1 1 calc R U . . .
H31C H 0.829426 0.418331 0.840733 0.092 Uiso 1 1 calc R U . . .
C32 C 1.02591(14) 0.47268(10) 0.76765(11) 0.0525(5) Uani 1 1 d . . . . .
H32A H 1.048880 0.471076 0.721254 0.079 Uiso 1 1 calc R U . . .
H32B H 1.073303 0.451619 0.799945 0.079 Uiso 1 1 calc R U . . .
H32C H 1.019130 0.516273 0.781611 0.079 Uiso 1 1 calc R U . . .
C33 C 0.67078(12) 0.41332(7) 0.56662(9) 0.0386(4) Uani 1 1 d . . . . .
H33 H 0.656149 0.373505 0.590516 0.046 Uiso 1 1 calc R U . . .
C34 C 0.73109(16) 0.39661(11) 0.50689(11) 0.0614(6) Uani 1 1 d . . . . .
H34A H 0.743436 0.434301 0.480457 0.092 Uiso 1 1 calc R U . . .
H34B H 0.695130 0.366320 0.477024 0.092 Uiso 1 1 calc R U . . .
H34C H 0.793575 0.378437 0.524681 0.092 Uiso 1 1 calc R U . . .
C35 C 0.57282(14) 0.44140(10) 0.53976(12) 0.0558(5) Uani 1 1 d . . . . .
H35A H 0.536276 0.454385 0.578677 0.084 Uiso 1 1 calc R U . . .
H35B H 0.534865 0.410162 0.512467 0.084 Uiso 1 1 calc R U . . .
H35C H 0.584444 0.477667 0.510882 0.084 Uiso 1 1 calc R U . . .
C36 C 0.54418(9) 0.17500(6) 0.66443(7) 0.0224(3) Uani 1 1 d . . . . .
C37 C 0.47968(10) 0.18396(7) 0.60529(7) 0.0265(3) Uani 1 1 d . . . . .
C38 C 0.38519(10) 0.15923(7) 0.60322(8) 0.0328(3) Uani 1 1 d . . . . .
H38 H 0.341588 0.165996 0.563684 0.039 Uiso 1 1 calc R U . . .
C39 C 0.35397(11) 0.12516(8) 0.65746(8) 0.0359(3) Uani 1 1 d . . . . .
H39 H 0.290043 0.107735 0.654830 0.043 Uiso 1 1 calc R U . . .
C40 C 0.41640(11) 0.11664(7) 0.71555(8) 0.0336(3) Uani 1 1 d . . . . .
H40 H 0.394772 0.093245 0.752928 0.040 Uiso 1 1 calc R U . . .
C41 C 0.51081(10) 0.14169(6) 0.72057(7) 0.0269(3) Uani 1 1 d . . . . .
C42 C 0.57575(11) 0.13235(7) 0.78642(8) 0.0333(3) Uani 1 1 d . . . . .
H42 H 0.634609 0.159590 0.783816 0.040 Uiso 1 1 calc R U . . .
C43 C 0.6114(2) 0.06536(11) 0.79516(13) 0.0709(7) Uani 1 1 d . . . . .
H43A H 0.555558 0.037906 0.801280 0.106 Uiso 1 1 calc R U . . .
H43B H 0.658128 0.062526 0.835671 0.106 Uiso 1 1 calc R U . . .
H43C H 0.643567 0.052547 0.754168 0.106 Uiso 1 1 calc R U . . .
C44 C 0.52343(14) 0.15254(11) 0.84943(9) 0.0519(5) Uani 1 1 d . . . . .
H44A H 0.499590 0.195378 0.842938 0.078 Uiso 1 1 calc R U . . .
H44B H 0.569205 0.150523 0.890491 0.078 Uiso 1 1 calc R U . . .
H44C H 0.467973 0.124646 0.855202 0.078 Uiso 1 1 calc R U . . .
C45 C 0.51151(11) 0.21929(8) 0.54325(8) 0.0332(3) Uani 1 1 d . . . . .
H45 H 0.581654 0.231394 0.553115 0.040 Uiso 1 1 calc R U . . .
C46 C 0.50438(16) 0.17965(10) 0.47822(9) 0.0516(5) Uani 1 1 d . . . . .
H46A H 0.543369 0.141663 0.486105 0.077 Uiso 1 1 calc R U . . .
H46B H 0.529335 0.203401 0.440299 0.077 Uiso 1 1 calc R U . . .
H46C H 0.435835 0.168396 0.466424 0.077 Uiso 1 1 calc R U . . .
C47 C 0.4523(2) 0.27887(10) 0.53066(11) 0.0629(6) Uani 1 1 d . . . . .
H47A H 0.382868 0.268357 0.521828 0.094 Uiso 1 1 calc R U . . .
H47B H 0.475050 0.300809 0.490729 0.094 Uiso 1 1 calc R U . . .
H47C H 0.460870 0.305772 0.571310 0.094 Uiso 1 1 calc R U . . .
C48 C 0.5938(2) 0.41959(14) 0.76344(16) 0.0389(8) Uani 0.638(6) 1 d . . P A 1
H48A H 0.547236 0.445154 0.734043 0.047 Uiso 0.638(6) 1 calc R U P A 1
H48B H 0.661055 0.430277 0.752263 0.047 Uiso 0.638(6) 1 calc R U P A 1
C48A C 0.5901(5) 0.3910(3) 0.8164(3) 0.0547(18) Uani 0.362(6) 1 d . . P A 2
H48C H 0.532666 0.388237 0.844161 0.066 Uiso 0.362(6) 1 calc R U P A 2
H48D H 0.649223 0.377288 0.844695 0.066 Uiso 0.362(6) 1 calc R U P A 2
C49 C 0.5817(3) 0.43300(17) 0.83775(18) 0.0569(11) Uani 0.638(6) 1 d . . P A 1
H49A H 0.513338 0.426139 0.847423 0.085 Uiso 0.638(6) 1 calc R U P A 1
H49B H 0.599669 0.476448 0.847898 0.085 Uiso 0.638(6) 1 calc R U P A 1
H49C H 0.624171 0.405202 0.866564 0.085 Uiso 0.638(6) 1 calc R U P A 1
C49A C 0.6021(5) 0.4542(3) 0.7903(3) 0.0551(18) Uani 0.362(6) 1 d . . P A 2
H49D H 0.652593 0.454226 0.757188 0.083 Uiso 0.362(6) 1 calc R U P A 2
H49E H 0.621836 0.482137 0.828607 0.083 Uiso 0.362(6) 1 calc R U P A 2
H49F H 0.539982 0.468581 0.767473 0.083 Uiso 0.362(6) 1 calc R U P A 2
C50 C 0.47490(13) 0.33186(10) 0.74793(12) 0.0532(5) Uani 1 1 d . . . . .
H50A H 0.454954 0.328861 0.795608 0.064 Uiso 1 1 calc R U . . .
H50B H 0.470305 0.289573 0.727565 0.064 Uiso 1 1 calc R U . . .
C51 C 0.40463(16) 0.37396(11) 0.70744(14) 0.0666(6) Uani 1 1 d . . . . .
H51A H 0.398351 0.413265 0.732392 0.100 Uiso 1 1 calc R U . . .
H51B H 0.340483 0.353682 0.701074 0.100 Uiso 1 1 calc R U . . .
H51C H 0.429151 0.382452 0.662410 0.100 Uiso 1 1 calc R U . . .
C52 C 0.73100(16) 0.25392(12) 0.88190(9) 0.0575(5) Uani 1 1 d . . . . .
H52A H 0.730607 0.208095 0.888033 0.069 Uiso 1 1 calc R U . . .
H52B H 0.662168 0.267550 0.872983 0.069 Uiso 1 1 calc R U . . .
C53 C 0.77151(18) 0.28287(14) 0.94712(10) 0.0730(7) Uani 1 1 d . . . . .
H53A H 0.835182 0.264130 0.961037 0.110 Uiso 1 1 calc R U . . .
H53B H 0.726485 0.275802 0.983116 0.110 Uiso 1 1 calc R U . . .
H53C H 0.779608 0.327792 0.940269 0.110 Uiso 1 1 calc R U . . .
C54 C 0.8866(3) 0.2614(4) 0.8264(4) 0.0514(12) Uani 0.506(11) 1 d D U P B 1
H54A H 0.916252 0.283655 0.867271 0.062 Uiso 0.506(11) 1 calc R U P B 1
H54B H 0.912760 0.279822 0.784915 0.062 Uiso 0.506(11) 1 calc R U P B 1
C54A C 0.8777(4) 0.2356(4) 0.8264(4) 0.0608(13) Uani 0.494(11) 1 d D U P B 2
H54C H 0.914459 0.246664 0.870334 0.073 Uiso 0.494(11) 1 calc R U P B 2
H54D H 0.915734 0.250880 0.788571 0.073 Uiso 0.494(11) 1 calc R U P B 2
C55 C 0.9133(6) 0.1918(4) 0.8311(4) 0.0788(18) Uani 0.506(11) 1 d D U P B 1
H55A H 0.893187 0.174748 0.874555 0.118 Uiso 0.506(11) 1 calc R U P B 1
H55B H 0.984194 0.186893 0.829398 0.118 Uiso 0.506(11) 1 calc R U P B 1
H55C H 0.879493 0.169363 0.792497 0.118 Uiso 0.506(11) 1 calc R U P B 1
C55A C 0.8707(6) 0.1657(4) 0.8216(4) 0.082(2) Uani 0.494(11) 1 d D U P B 2
H55D H 0.842690 0.149272 0.862756 0.122 Uiso 0.494(11) 1 calc R U P B 2
H55E H 0.936191 0.148068 0.818227 0.122 Uiso 0.494(11) 1 calc R U P B 2
H55F H 0.828652 0.154083 0.780665 0.122 Uiso 0.494(11) 1 calc R U P B 2
C56 C 0.26648(15) 0.23906(9) 0.78616(11) 0.0509(4) Uani 1 1 d . . . . .
H56 H 0.314605 0.212400 0.769259 0.061 Uiso 1 1 calc R U . . .
C57 C 0.26350(15) 0.24843(9) 0.85568(11) 0.0517(4) Uani 1 1 d . . . . .
H57 H 0.309325 0.227874 0.886951 0.062 Uiso 1 1 calc R U . . .
C58 C 0.19477(17) 0.28726(9) 0.88008(11) 0.0557(5) Uani 1 1 d . . . . .
H58 H 0.193356 0.294131 0.928153 0.067 Uiso 1 1 calc R U . . .
C59 C 0.12749(17) 0.31638(10) 0.83448(14) 0.0651(6) Uani 1 1 d . . . . .
H59 H 0.079124 0.342862 0.851379 0.078 Uiso 1 1 calc R U . . .
C60 C 0.13000(16) 0.30734(11) 0.76493(14) 0.0639(6) Uani 1 1 d . . . . .
H60 H 0.084057 0.327843 0.733692 0.077 Uiso 1 1 calc R U . . .
C61 C 0.19900(16) 0.26867(10) 0.74088(11) 0.0552(5) Uani 1 1 d . . . . .
H61 H 0.200651 0.262078 0.692774 0.066 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
Ca1 N1 2.3295(11) . ?
Ca1 N2 2.3345(11) . ?
Ca1 O1 2.3348(9) . ?
Ca1 O2 2.3477(12) . ?
Ca1 O3 2.3531(12) . ?
Ca1 C12 3.2107(13) . ?
Ca1 C2 3.2269(13) . ?
O1 C13 1.3993(15) . ?
O1 C1 1.4015(15) . ?
O2 C50 1.432(2) . ?
O2 C48 1.490(3) . ?
O2 C48A 1.538(6) . ?
O3 C54 1.430(5) . ?
O3 C52 1.431(2) . ?
O3 C54A 1.475(5) . ?
N1 C2 1.3760(16) . ?
N1 C24 1.4232(16) . ?
N2 C12 1.3828(16) . ?
N2 C36 1.4279(16) . ?
C1 C6 1.3747(18) . ?
C1 C2 1.4154(18) . ?
C2 C3 1.4068(18) . ?
C3 C4 1.4001(19) . ?
C4 C5 1.3904(19) . ?
C4 C20 1.5375(19) . ?
C5 C6 1.4050(19) . ?
C6 C7 1.5338(18) . ?
C7 C18 1.531(2) . ?
C7 C8 1.5335(18) . ?
C7 C19 1.543(2) . ?
C8 C13 1.3768(18) . ?
C8 C9 1.4013(19) . ?
C9 C10 1.3908(19) . ?
C10 C11 1.3974(19) . ?
C10 C14 1.5369(19) . ?
C11 C12 1.4059(18) . ?
C12 C13 1.4179(17) . ?
C14 C17 1.524(3) . ?
C14 C15 1.527(2) . ?
C14 C16 1.543(3) . ?
C20 C23 1.526(2) . ?
C20 C22 1.527(3) . ?
C20 C21 1.536(3) . ?
C24 C29 1.4084(19) . ?
C24 C25 1.4124(19) . ?
C25 C26 1.3974(19) . ?
C25 C33 1.520(2) . ?
C26 C27 1.380(2) . ?
C27 C28 1.374(2) . ?
C28 C29 1.400(2) . ?
C29 C30 1.519(2) . ?
C30 C32 1.526(3) . ?
C30 C31 1.531(3) . ?
C33 C34 1.520(3) . ?
C33 C35 1.527(2) . ?
C36 C41 1.4110(19) . ?
C36 C37 1.4119(19) . ?
C37 C38 1.3967(19) . ?
C37 C45 1.518(2) . ?
C38 C39 1.379(2) . ?
C39 C40 1.379(2) . ?
C40 C41 1.3971(19) . ?
C41 C42 1.519(2) . ?
C42 C43 1.523(3) . ?
C42 C44 1.530(2) . ?
C45 C46 1.523(2) . ?
C45 C47 1.523(2) . ?
C48 C49 1.498(5) . ?
C48A C49A 1.461(9) . ?
C50 C51 1.500(3) . ?
C52 C53 1.484(3) . ?
C54 C55 1.538(6) . ?
C54A C55A 1.505(6) . ?
C56 C57 1.373(3) . ?
C56 C61 1.384(3) . ?
C57 C58 1.369(3) . ?
C58 C59 1.381(3) . ?
C59 C60 1.372(4) . ?
C60 C61 1.367(3) . ?

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
N1 Ca1 N2 128.23(4) . . ?
N1 Ca1 O1 68.75(3) . . ?
N2 Ca1 O1 69.56(3) . . ?
N1 Ca1 O2 106.04(5) . . ?
N2 Ca1 O2 108.79(4) . . ?
O1 Ca1 O2 168.53(5) . . ?
N1 Ca1 O3 103.62(4) . . ?
N2 Ca1 O3 107.44(4) . . ?
O1 Ca1 O3 92.42(4) . . ?
O2 Ca1 O3 98.82(5) . . ?
N1 Ca1 C12 110.99(4) . . ?
N2 Ca1 C12 22.53(3) . . ?
O1 Ca1 C12 47.22(3) . . ?
O2 Ca1 C12 131.20(4) . . ?
O3 Ca1 C12 102.07(4) . . ?
N1 Ca1 C2 21.93(3) . . ?
N2 Ca1 C2 111.07(4) . . ?
O1 Ca1 C2 46.91(3) . . ?
O2 Ca1 C2 127.82(5) . . ?
O3 Ca1 C2 99.91(4) . . ?
C12 Ca1 C2 91.11(3) . . ?
C13 O1 C1 117.31(9) . . ?
C13 O1 Ca1 119.47(7) . . ?
C1 O1 Ca1 120.04(7) . . ?
C50 O2 C48 117.00(16) . . ?
C50 O2 C48A 105.1(3) . . ?
C50 O2 Ca1 124.59(11) . . ?
C48 O2 Ca1 117.34(12) . . ?
C48A O2 Ca1 119.3(3) . . ?
C54 O3 C52 119.2(3) . . ?
C52 O3 C54A 110.3(3) . . ?
C54 O3 Ca1 116.8(3) . . ?
C52 O3 Ca1 123.59(11) . . ?
C54A O3 Ca1 119.1(3) . . ?
C2 N1 C24 116.48(10) . . ?
C2 N1 Ca1 118.85(8) . . ?
C24 N1 Ca1 124.63(8) . . ?
C12 N2 C36 113.32(10) . . ?
C12 N2 Ca1 117.15(8) . . ?
C36 N2 Ca1 129.52(8) . . ?
C6 C1 O1 121.63(11) . . ?
C6 C1 C2 124.52(12) . . ?
O1 C1 C2 113.82(10) . . ?
N1 C2 C3 126.55(12) . . ?
N1 C2 C1 118.25(11) . . ?
C3 C2 C1 115.18(11) . . ?
N1 C2 Ca1 39.22(6) . . ?
C3 C2 Ca1 165.67(9) . . ?
C1 C2 Ca1 79.12(7) . . ?
C4 C3 C2 122.52(12) . . ?
C5 C4 C3 118.93(12) . . ?
C5 C4 C20 122.08(12) . . ?
C3 C4 C20 118.93(12) . . ?
C4 C5 C6 121.24(12) . . ?
C1 C6 C5 117.61(12) . . ?
C1 C6 C7 120.02(11) . . ?
C5 C6 C7 122.32(11) . . ?
C18 C7 C8 108.42(12) . . ?
C18 C7 C6 108.93(13) . . ?
C8 C7 C6 109.59(10) . . ?
C18 C7 C19 108.74(15) . . ?
C8 C7 C19 110.53(13) . . ?
C6 C7 C19 110.58(12) . . ?
C13 C8 C9 117.77(12) . . ?
C13 C8 C7 120.00(12) . . ?
C9 C8 C7 122.15(11) . . ?
C10 C9 C8 121.05(12) . . ?
C9 C10 C11 119.08(12) . . ?
C9 C10 C14 122.66(12) . . ?
C11 C10 C14 118.27(13) . . ?
C10 C11 C12 122.69(12) . . ?
N2 C12 C11 125.74(12) . . ?
N2 C12 C13 119.33(11) . . ?
C11 C12 C13 114.92(11) . . ?
N2 C12 Ca1 40.31(6) . . ?
C11 C12 Ca1 165.22(9) . . ?
C13 C12 Ca1 79.27(7) . . ?
C8 C13 O1 121.66(11) . . ?
C8 C13 C12 124.43(12) . . ?
O1 C13 C12 113.90(10) . . ?
C17 C14 C15 108.41(17) . . ?
C17 C14 C10 109.12(14) . . ?
C15 C14 C10 112.56(13) . . ?
C17 C14 C16 109.78(19) . . ?
C15 C14 C16 107.63(15) . . ?
C10 C14 C16 109.31(14) . . ?
C23 C20 C22 109.35(16) . . ?
C23 C20 C21 107.13(15) . . ?
C22 C20 C21 109.02(16) . . ?
C23 C20 C4 112.19(13) . . ?
C22 C20 C4 108.69(13) . . ?
C21 C20 C4 110.42(13) . . ?
C29 C24 C25 119.25(12) . . ?
C29 C24 N1 121.66(12) . . ?
C25 C24 N1 118.97(12) . . ?
C26 C25 C24 119.32(13) . . ?
C26 C25 C33 120.60(13) . . ?
C24 C25 C33 120.08(12) . . ?
C27 C26 C25 121.23(14) . . ?
C28 C27 C26 119.49(14) . . ?
C27 C28 C29 121.52(14) . . ?
C28 C29 C24 119.18(14) . . ?
C28 C29 C30 119.32(13) . . ?
C24 C29 C30 121.49(13) . . ?
C29 C30 C32 112.42(15) . . ?
C29 C30 C31 110.67(15) . . ?
C32 C30 C31 110.09(15) . . ?
C34 C33 C25 111.39(14) . . ?
C34 C33 C35 110.15(16) . . ?
C25 C33 C35 113.54(14) . . ?
C41 C36 C37 118.86(12) . . ?
C41 C36 N2 120.90(12) . . ?
C37 C36 N2 120.24(12) . . ?
C38 C37 C36 119.59(13) . . ?
C38 C37 C45 119.17(13) . . ?
C36 C37 C45 121.24(12) . . ?
C39 C38 C37 121.27(14) . . ?
C40 C39 C38 119.39(13) . . ?
C39 C40 C41 121.36(14) . . ?
C40 C41 C36 119.49(13) . . ?
C40 C41 C42 119.27(13) . . ?
C36 C41 C42 121.23(12) . . ?
C41 C42 C43 112.43(14) . . ?
C41 C42 C44 111.15(13) . . ?
C43 C42 C44 110.05(17) . . ?
C37 C45 C46 112.32(14) . . ?
C37 C45 C47 111.45(14) . . ?
C46 C45 C47 109.50(15) . . ?
O2 C48 C49 108.9(2) . . ?
C49A C48A O2 102.9(5) . . ?
O2 C50 C51 114.01(18) . . ?
O3 C52 C53 115.23(18) . . ?
O3 C54 C55 109.5(4) . . ?
O3 C54A C55A 114.7(4) . . ?
C57 C56 C61 119.62(19) . . ?
C58 C57 C56 120.26(19) . . ?
C57 C58 C59 119.7(2) . . ?
C60 C59 C58 120.5(2) . . ?
C61 C60 C59 119.6(2) . . ?
C60 C61 C56 120.4(2) . . ?

_refine_diff_density_max         0.492
_refine_diff_density_min         -0.278
_refine_diff_density_rms         0.038

####################################################################### 
# 
# 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_043jmjh20
_database_code_depnum_ccdc_archive 'CCDC 2082997'
loop_
_audit_author_name
_audit_author_address
'Jamie Hicks'
;Australian National University
United Kingdom
;
_audit_update_record             
;
2021-06-12 deposited with the CCDC.	2021-06-14 downloaded from the CCDC.
;
_audit_creation_date             2021-06-09
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C51 H72 Mg N2 O2, C7 H8'
_chemical_formula_sum            'C58 H80 Mg N2 O2'
_chemical_formula_weight         861.55
_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 0.0181 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'
Mg Mg 0.1719 0.1771 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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      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                   11.4770(3)
_cell_length_b                   11.6476(3)
_cell_length_c                   22.1930(6)
_cell_angle_alpha                102.158(2)
_cell_angle_beta                 93.494(2)
_cell_angle_gamma                112.779(3)
_cell_volume                     2640.38(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10221
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      73.5950
_cell_measurement_theta_min      4.3900
_shelx_estimated_absorpt_T_max   0.988
_shelx_estimated_absorpt_T_min   0.833
_exptl_absorpt_coefficient_mu    0.593
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86912
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.36a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.084
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             940
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0174
_diffrn_reflns_av_unetI/netI     0.0288
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            17818
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.681
_diffrn_reflns_theta_min         4.127
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean 8.1297
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9260
_reflns_number_total             10374
_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 1.171.40.36a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.249
_refine_diff_density_min         -0.271
_refine_diff_density_rms         0.038
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     603
_refine_ls_number_reflns         10374
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0414
_refine_ls_restrained_S_all      1.034
_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)+(0.0572P)²+0.7650P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1078
_refine_ls_wR_factor_ref         0.1126
_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. Restrained distances
 C14-C15A = C14-C16A = C14-C17A
 1.53 with sigma of 0.008
 C15A-C16A = C16A-C17A = C17A-C15A
 2.5 with sigma of 0.008
3. Uiso/Uaniso restraints and constraints
C14 \\sim C15A \\sim C16A \\sim C17A: within 2A with sigma of 0.005 and sigma
for terminal atoms of 0.01 within 2A
4. Others
 Sof(C15A)=Sof(H15D)=Sof(H15E)=Sof(H15F)=Sof(C16A)=Sof(H16D)=Sof(H16E)=
 Sof(H16F)=Sof(C17A)=Sof(H17D)=Sof(H17E)=Sof(H17F)=1-FVAR(1)
 Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(H15C)=Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(H16C)=
 Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C30(H30), C33(H33), C42(H42), C45(H45)
5.b Secondary CH2 refined with riding coordinates:
 C48(H48A,H48B), C50(H50A,H50B)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C9(H9), C11(H11), C26(H26), C27(H27), C28(H28), C38(H38),
 C39(H39), C40(H40), C52(H52), C53(H53), C54(H54), C55(H55), C56(H56)
5.d Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,
 H18C), C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,
 H23B,H23C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C34(H34A,H34B,H34C),
 C35(H35A,H35B,H35C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C46(H46A,H46B,
 H46C), C47(H47A,H47B,H47C), C49(H49A,H49B,H49C), C51(H51A,H51B,H51C), C58(H58A,
 H58B,H58C), C15A(H15D,H15E,H15F), C16A(H16D,H16E,H16F), C17A(H17D,H17E,H17F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Mg1 Mg 0.36757(3) 0.28201(4) 0.26162(2) 0.01681(9) Uani 1 1 d . . . . .
O1 O 0.55851(7) 0.38257(7) 0.29165(3) 0.01536(16) Uani 1 1 d . . . . .
O2 O 0.23798(9) 0.35893(9) 0.27349(4) 0.0286(2) Uani 1 1 d . . . . .
N1 N 0.42647(9) 0.29443(9) 0.17819(4) 0.01858(19) Uani 1 1 d . . . . .
N2 N 0.38661(9) 0.20908(9) 0.33510(4) 0.01785(19) Uani 1 1 d . . . . .
C1 C 0.63111(10) 0.39583(10) 0.24251(5) 0.0153(2) Uani 1 1 d . . . . .
C2 C 0.55813(10) 0.34961(10) 0.18278(5) 0.0169(2) Uani 1 1 d . . . . .
C3 C 0.63071(11) 0.36233(11) 0.13350(5) 0.0191(2) Uani 1 1 d . . . . .
H3 H 0.587382 0.334770 0.091782 0.023 Uiso 1 1 calc R U . . .
C4 C 0.76427(11) 0.41424(11) 0.14432(5) 0.0190(2) Uani 1 1 d . . . . .
C5 C 0.82968(10) 0.45605(11) 0.20558(5) 0.0185(2) Uani 1 1 d . . . . .
H5 H 0.920554 0.491100 0.212838 0.022 Uiso 1 1 calc R U . . .
C6 C 0.76246(10) 0.44673(10) 0.25629(5) 0.0162(2) Uani 1 1 d . . . . .
C7 C 0.82159(10) 0.48850(11) 0.32534(5) 0.0166(2) Uani 1 1 d . . . . .
C8 C 0.73620(10) 0.38897(10) 0.35721(5) 0.0159(2) Uani 1 1 d . . . . .
C9 C 0.77885(10) 0.34190(11) 0.40323(5) 0.0181(2) Uani 1 1 d . . . . .
H9 H 0.868014 0.371021 0.416668 0.022 Uiso 1 1 calc R U . . .
C10 C 0.69099(11) 0.25229(11) 0.42953(5) 0.0195(2) Uani 1 1 d . . . . .
C11 C 0.55938(11) 0.20990(11) 0.40980(5) 0.0190(2) Uani 1 1 d . . . . .
H11 H 0.500535 0.151557 0.429052 0.023 Uiso 1 1 calc R U . . .
C12 C 0.51184(10) 0.25096(10) 0.36251(5) 0.0166(2) Uani 1 1 d . . . . .
C13 C 0.60646(10) 0.34261(10) 0.33938(5) 0.0152(2) Uani 1 1 d . . . . .
C14 C 0.73554(12) 0.19567(12) 0.47824(6) 0.0247(3) Uani 1 1 d D U . . .
C15 C 0.88128(15) 0.24706(19) 0.49226(9) 0.0415(4) Uani 0.919(2) 1 d . . P A 1
H15A H 0.914168 0.222516 0.454139 0.062 Uiso 0.919(2) 1 calc R U P A 1
H15B H 0.905251 0.210500 0.524391 0.062 Uiso 0.919(2) 1 calc R U P A 1
H15C H 0.917870 0.341120 0.507224 0.062 Uiso 0.919(2) 1 calc R U P A 1
C16 C 0.68829(18) 0.23107(19) 0.54007(7) 0.0402(4) Uani 0.919(2) 1 d . . P A 1
H16A H 0.723997 0.324958 0.555809 0.060 Uiso 0.919(2) 1 calc R U P A 1
H16B H 0.716185 0.193882 0.570795 0.060 Uiso 0.919(2) 1 calc R U P A 1
H16C H 0.594632 0.196907 0.532936 0.060 Uiso 0.919(2) 1 calc R U P A 1
C17 C 0.68066(19) 0.04899(16) 0.45519(9) 0.0421(4) Uani 0.919(2) 1 d . . P A 1
H17A H 0.587069 0.014517 0.446466 0.063 Uiso 0.919(2) 1 calc R U P A 1
H17B H 0.706241 0.013438 0.487353 0.063 Uiso 0.919(2) 1 calc R U P A 1
H17C H 0.713482 0.024979 0.416962 0.063 Uiso 0.919(2) 1 calc R U P A 1
C18 C 0.81985(11) 0.61999(11) 0.35515(6) 0.0221(2) Uani 1 1 d . . . . .
H18A H 0.856356 0.647167 0.399499 0.033 Uiso 1 1 calc R U . . .
H18B H 0.731451 0.612257 0.350851 0.033 Uiso 1 1 calc R U . . .
H18C H 0.870650 0.684049 0.334013 0.033 Uiso 1 1 calc R U . . .
C19 C 0.95941(11) 0.50121(12) 0.33355(6) 0.0231(2) Uani 1 1 d . . . . .
H19A H 0.961347 0.417963 0.314947 0.035 Uiso 1 1 calc R U . . .
H19B H 0.994126 0.528262 0.378133 0.035 Uiso 1 1 calc R U . . .
H19C H 1.011261 0.565582 0.312843 0.035 Uiso 1 1 calc R U . . .
C20 C 0.84194(12) 0.42546(13) 0.08999(6) 0.0245(3) Uani 1 1 d . . . . .
C21 C 0.75708(14) 0.36276(15) 0.02647(6) 0.0331(3) Uani 1 1 d . . . . .
H21A H 0.810557 0.372716 -0.006489 0.050 Uiso 1 1 calc R U . . .
H21B H 0.698391 0.404232 0.022069 0.050 Uiso 1 1 calc R U . . .
H21C H 0.707677 0.270977 0.022929 0.050 Uiso 1 1 calc R U . . .
C22 C 0.91773(18) 0.56814(16) 0.09319(7) 0.0503(5) Uani 1 1 d . . . . .
H22A H 0.964196 0.575980 0.057602 0.075 Uiso 1 1 calc R U . . .
H22B H 0.978807 0.609553 0.132149 0.075 Uiso 1 1 calc R U . . .
H22C H 0.858664 0.610150 0.091847 0.075 Uiso 1 1 calc R U . . .
C23 C 0.93317(18) 0.3592(2) 0.09417(8) 0.0537(5) Uani 1 1 d . . . . .
H23A H 0.883953 0.268841 0.093680 0.081 Uiso 1 1 calc R U . . .
H23B H 0.994407 0.402693 0.133012 0.081 Uiso 1 1 calc R U . . .
H23C H 0.979518 0.363557 0.058474 0.081 Uiso 1 1 calc R U . . .
C24 C 0.35082(11) 0.26616(12) 0.11950(5) 0.0206(2) Uani 1 1 d . . . . .
C25 C 0.27924(13) 0.13655(13) 0.08556(6) 0.0289(3) Uani 1 1 d . . . . .
C26 C 0.19515(15) 0.11007(16) 0.03142(7) 0.0396(3) Uani 1 1 d . . . . .
H26 H 0.146261 0.023113 0.008943 0.048 Uiso 1 1 calc R U . . .
C27 C 0.18146(15) 0.20762(17) 0.00980(7) 0.0411(4) Uani 1 1 d . . . . .
H27 H 0.123017 0.187840 -0.026939 0.049 Uiso 1 1 calc R U . . .
C28 C 0.25325(14) 0.33402(16) 0.04193(7) 0.0346(3) Uani 1 1 d . . . . .
H28 H 0.244867 0.401003 0.026475 0.042 Uiso 1 1 calc R U . . .
C29 C 0.33789(12) 0.36558(13) 0.09663(6) 0.0256(3) Uani 1 1 d . . . . .
C30 C 0.41198(15) 0.50698(14) 0.13014(7) 0.0337(3) Uani 1 1 d . . . . .
H30 H 0.464130 0.512012 0.169166 0.040 Uiso 1 1 calc R U . . .
C31 C 0.3218(2) 0.57185(19) 0.14889(9) 0.0518(4) Uani 1 1 d . . . . .
H31A H 0.273856 0.573657 0.111282 0.078 Uiso 1 1 calc R U . . .
H31B H 0.371873 0.660104 0.174054 0.078 Uiso 1 1 calc R U . . .
H31C H 0.261916 0.523335 0.173356 0.078 Uiso 1 1 calc R U . . .
C32 C 0.50405(17) 0.57954(17) 0.09026(9) 0.0475(4) Uani 1 1 d . . . . .
H32A H 0.567272 0.543069 0.082395 0.071 Uiso 1 1 calc R U . . .
H32B H 0.548009 0.670765 0.112472 0.071 Uiso 1 1 calc R U . . .
H32C H 0.455702 0.571164 0.050443 0.071 Uiso 1 1 calc R U . . .
C33 C 0.29770(17) 0.02790(14) 0.10638(7) 0.0412(4) Uani 1 1 d . . . . .
H33 H 0.320330 0.054910 0.152913 0.049 Uiso 1 1 calc R U . . .
C34 C 0.40929(19) 0.00717(18) 0.07995(13) 0.0674(6) Uani 1 1 d . . . . .
H34A H 0.391162 -0.016291 0.034246 0.101 Uiso 1 1 calc R U . . .
H34B H 0.421283 -0.062252 0.094157 0.101 Uiso 1 1 calc R U . . .
H34C H 0.487319 0.086693 0.094428 0.101 Uiso 1 1 calc R U . . .
C35 C 0.1783(2) -0.09887(17) 0.08907(10) 0.0550(5) Uani 1 1 d . . . . .
H35A H 0.106777 -0.084875 0.106184 0.083 Uiso 1 1 calc R U . . .
H35B H 0.195005 -0.162769 0.106387 0.083 Uiso 1 1 calc R U . . .
H35C H 0.156579 -0.130256 0.043525 0.083 Uiso 1 1 calc R U . . .
C36 C 0.28870(10) 0.12799(11) 0.36250(5) 0.0182(2) Uani 1 1 d . . . . .
C37 C 0.24740(11) 0.18154(12) 0.41561(6) 0.0224(2) Uani 1 1 d . . . . .
C38 C 0.14200(12) 0.10168(13) 0.43765(6) 0.0277(3) Uani 1 1 d . . . . .
H38 H 0.113368 0.137395 0.473192 0.033 Uiso 1 1 calc R U . . .
C39 C 0.07894(12) -0.02787(13) 0.40873(7) 0.0304(3) Uani 1 1 d . . . . .
H39 H 0.006301 -0.080334 0.423648 0.036 Uiso 1 1 calc R U . . .
C40 C 0.12212(12) -0.08094(12) 0.35786(7) 0.0288(3) Uani 1 1 d . . . . .
H40 H 0.079711 -0.170632 0.338759 0.035 Uiso 1 1 calc R U . . .
C41 C 0.22673(11) -0.00553(12) 0.33396(6) 0.0222(2) Uani 1 1 d . . . . .
C42 C 0.27354(13) -0.06704(12) 0.27878(6) 0.0283(3) Uani 1 1 d . . . . .
H42 H 0.300629 -0.004769 0.252167 0.034 Uiso 1 1 calc R U . . .
C43 C 0.38990(18) -0.0893(2) 0.29914(9) 0.0521(5) Uani 1 1 d . . . . .
H43A H 0.457557 -0.007739 0.323573 0.078 Uiso 1 1 calc R U . . .
H43B H 0.420777 -0.123269 0.262224 0.078 Uiso 1 1 calc R U . . .
H43C H 0.366582 -0.151426 0.324782 0.078 Uiso 1 1 calc R U . . .
C44 C 0.17108(18) -0.19263(18) 0.23765(9) 0.0540(5) Uani 1 1 d . . . . .
H44A H 0.149343 -0.259326 0.260700 0.081 Uiso 1 1 calc R U . . .
H44B H 0.203663 -0.219929 0.199910 0.081 Uiso 1 1 calc R U . . .
H44C H 0.094471 -0.179249 0.225923 0.081 Uiso 1 1 calc R U . . .
C45 C 0.31343(14) 0.32347(13) 0.44970(6) 0.0311(3) Uani 1 1 d . . . . .
H45 H 0.377380 0.367713 0.424357 0.037 Uiso 1 1 calc R U . . .
C46 C 0.38542(15) 0.34275(17) 0.51383(7) 0.0426(4) Uani 1 1 d . . . . .
H46A H 0.325983 0.293543 0.538237 0.064 Uiso 1 1 calc R U . . .
H46B H 0.422537 0.434372 0.535684 0.064 Uiso 1 1 calc R U . . .
H46C H 0.453896 0.312691 0.508668 0.064 Uiso 1 1 calc R U . . .
C47 C 0.21939(18) 0.38723(15) 0.45698(8) 0.0426(4) Uani 1 1 d . . . . .
H47A H 0.169911 0.370592 0.416115 0.064 Uiso 1 1 calc R U . . .
H47B H 0.266803 0.480294 0.474173 0.064 Uiso 1 1 calc R U . . .
H47C H 0.161131 0.351713 0.485316 0.064 Uiso 1 1 calc R U . . .
C48 C 0.10429(13) 0.27277(16) 0.25475(8) 0.0382(3) Uani 1 1 d . . . . .
H48A H 0.061641 0.306433 0.227206 0.046 Uiso 1 1 calc R U . . .
H48B H 0.061164 0.265483 0.291933 0.046 Uiso 1 1 calc R U . . .
C49 C 0.09564(14) 0.14331(16) 0.22065(8) 0.0426(4) Uani 1 1 d . . . . .
H49A H 0.140244 0.151767 0.184487 0.064 Uiso 1 1 calc R U . . .
H49B H 0.005528 0.084139 0.206510 0.064 Uiso 1 1 calc R U . . .
H49C H 0.135481 0.109435 0.248693 0.064 Uiso 1 1 calc R U . . .
C50 C 0.26000(14) 0.48953(14) 0.30392(7) 0.0338(3) Uani 1 1 d . . . . .
H50A H 0.218115 0.490800 0.341609 0.041 Uiso 1 1 calc R U . . .
H50B H 0.222770 0.525621 0.275341 0.041 Uiso 1 1 calc R U . . .
C51 C 0.40129(16) 0.56941(15) 0.32195(8) 0.0404(3) Uani 1 1 d . . . . .
H51A H 0.437168 0.534944 0.351294 0.061 Uiso 1 1 calc R U . . .
H51B H 0.416584 0.658605 0.341756 0.061 Uiso 1 1 calc R U . . .
H51C H 0.442419 0.566865 0.284556 0.061 Uiso 1 1 calc R U . . .
C52 C 0.7527(2) 0.9797(2) 0.26361(10) 0.0652(6) Uani 1 1 d . . . . .
H52 H 0.758915 0.967917 0.304565 0.078 Uiso 1 1 calc R U . . .
C53 C 0.7341(3) 1.0854(2) 0.25423(14) 0.0789(8) Uani 1 1 d . . . . .
H53 H 0.727514 1.145385 0.288735 0.095 Uiso 1 1 calc R U . . .
C54 C 0.7250(2) 1.1042(2) 0.19581(14) 0.0752(7) Uani 1 1 d . . . . .
H54 H 0.711699 1.176618 0.189351 0.090 Uiso 1 1 calc R U . . .
C55 C 0.7352(2) 1.0179(2) 0.14696(11) 0.0636(6) Uani 1 1 d . . . . .
H55 H 0.729725 1.030370 0.106121 0.076 Uiso 1 1 calc R U . . .
C56 C 0.75323(16) 0.91334(16) 0.15619(8) 0.0443(4) Uani 1 1 d . . . . .
H56 H 0.759601 0.854143 0.121265 0.053 Uiso 1 1 calc R U . . .
C57 C 0.76249(17) 0.89078(16) 0.21405(9) 0.0449(4) Uani 1 1 d . . . . .
C58 C 0.7820(3) 0.7753(3) 0.22346(15) 0.0860(8) Uani 1 1 d . . . . .
H58A H 0.781862 0.721654 0.182947 0.129 Uiso 1 1 calc R U . . .
H58B H 0.712745 0.725171 0.243374 0.129 Uiso 1 1 calc R U . . .
H58C H 0.864284 0.803475 0.250193 0.129 Uiso 1 1 calc R U . . .
C15A C 0.7923(13) 0.1081(12) 0.4399(7) 0.037(3) Uiso 0.081(2) 1 d D U P A 2
H15D H 0.730637 0.051291 0.402547 0.055 Uiso 0.081(2) 1 calc R U P A 2
H15E H 0.810369 0.056077 0.465445 0.055 Uiso 0.081(2) 1 calc R U P A 2
H15F H 0.871759 0.161714 0.427420 0.055 Uiso 0.081(2) 1 calc R U P A 2
C16A C 0.8413(11) 0.3012(11) 0.5280(6) 0.035(3) Uiso 0.081(2) 1 d D U P A 2
H16D H 0.902852 0.360543 0.508152 0.053 Uiso 0.081(2) 1 calc R U P A 2
H16E H 0.885003 0.262536 0.551221 0.053 Uiso 0.081(2) 1 calc R U P A 2
H16F H 0.804069 0.348448 0.556813 0.053 Uiso 0.081(2) 1 calc R U P A 2
C17A C 0.6279(11) 0.1138(13) 0.5077(7) 0.039(4) Uiso 0.081(2) 1 d D U P A 2
H17D H 0.588387 0.167249 0.530346 0.059 Uiso 0.081(2) 1 calc R U P A 2
H17E H 0.662555 0.077932 0.536803 0.059 Uiso 0.081(2) 1 calc R U P A 2
H17F H 0.563465 0.043488 0.474987 0.059 Uiso 0.081(2) 1 calc R U P A 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
Mg1 O1 2.0307(9) . ?
Mg1 O2 2.0160(9) . ?
Mg1 N1 2.0238(10) . ?
Mg1 N2 2.0281(10) . ?
O1 C1 1.4103(12) . ?
O1 C13 1.4060(13) . ?
O2 C48 1.4451(17) . ?
O2 C50 1.4432(17) . ?
N1 C2 1.3814(14) . ?
N1 C24 1.4209(15) . ?
N2 C12 1.3780(14) . ?
N2 C36 1.4240(13) . ?
C1 C2 1.4013(16) . ?
C1 C6 1.3759(15) . ?
C2 C3 1.4128(15) . ?
C3 H3 0.9500 . ?
C3 C4 1.3962(16) . ?
C4 C5 1.4009(16) . ?
C4 C20 1.5403(15) . ?
C5 H5 0.9500 . ?
C5 C6 1.4021(15) . ?
C6 C7 1.5328(15) . ?
C7 C8 1.5344(14) . ?
C7 C18 1.5434(16) . ?
C7 C19 1.5262(15) . ?
C8 C9 1.4023(15) . ?
C8 C13 1.3715(15) . ?
C9 H9 0.9500 . ?
C9 C10 1.4001(15) . ?
C10 C11 1.4029(16) . ?
C10 C14 1.5358(16) . ?
C11 H11 0.9500 . ?
C11 C12 1.4042(16) . ?
C12 C13 1.4083(15) . ?
C14 C15 1.5283(19) . ?
C14 C16 1.540(2) . ?
C14 C17 1.529(2) . ?
C14 C15A 1.551(7) . ?
C14 C16A 1.521(7) . ?
C14 C17A 1.520(7) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.5224(18) . ?
C20 C22 1.5320(19) . ?
C20 C23 1.531(2) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.4165(18) . ?
C24 C29 1.4114(18) . ?
C25 C26 1.3937(19) . ?
C25 C33 1.517(2) . ?
C26 H26 0.9500 . ?
C26 C27 1.380(2) . ?
C27 H27 0.9500 . ?
C27 C28 1.379(2) . ?
C28 H28 0.9500 . ?
C28 C29 1.3942(18) . ?
C29 C30 1.5203(19) . ?
C30 H30 1.0000 . ?
C30 C31 1.530(2) . ?
C30 C32 1.533(2) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33 1.0000 . ?
C33 C34 1.521(3) . ?
C33 C35 1.528(2) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.4107(17) . ?
C36 C41 1.4140(16) . ?
C37 C38 1.4001(16) . ?
C37 C45 1.5207(17) . ?
C38 H38 0.9500 . ?
C38 C39 1.379(2) . ?
C39 H39 0.9500 . ?
C39 C40 1.383(2) . ?
C40 H40 0.9500 . ?
C40 C41 1.3969(17) . ?
C41 C42 1.5199(18) . ?
C42 H42 1.0000 . ?
C42 C43 1.517(2) . ?
C42 C44 1.527(2) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45 1.0000 . ?
C45 C46 1.529(2) . ?
C45 C47 1.528(2) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.500(2) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.500(2) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52 0.9500 . ?
C52 C53 1.382(4) . ?
C52 C57 1.386(3) . ?
C53 H53 0.9500 . ?
C53 C54 1.364(4) . ?
C54 H54 0.9500 . ?
C54 C55 1.359(4) . ?
C55 H55 0.9500 . ?
C55 C56 1.365(3) . ?
C56 H56 0.9500 . ?
C56 C57 1.370(2) . ?
C57 C58 1.500(3) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C15A H15D 0.9800 . ?
C15A H15E 0.9800 . ?
C15A H15F 0.9800 . ?
C16A H16D 0.9800 . ?
C16A H16E 0.9800 . ?
C16A H16F 0.9800 . ?
C17A H17D 0.9800 . ?
C17A H17E 0.9800 . ?
C17A H17F 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
O2 Mg1 O1 123.93(4) . . ?
O2 Mg1 N1 109.35(4) . . ?
O2 Mg1 N2 109.09(4) . . ?
N1 Mg1 O1 80.99(4) . . ?
N1 Mg1 N2 141.42(4) . . ?
N2 Mg1 O1 80.46(4) . . ?
C1 O1 Mg1 113.24(6) . . ?
C13 O1 Mg1 113.80(6) . . ?
C13 O1 C1 114.10(8) . . ?
C48 O2 Mg1 117.58(8) . . ?
C50 O2 Mg1 128.18(8) . . ?
C50 O2 C48 113.99(10) . . ?
C2 N1 Mg1 112.87(7) . . ?
C2 N1 C24 118.58(9) . . ?
C24 N1 Mg1 128.22(7) . . ?
C12 N2 Mg1 113.48(7) . . ?
C12 N2 C36 118.00(9) . . ?
C36 N2 Mg1 128.44(7) . . ?
C2 C1 O1 114.49(9) . . ?
C6 C1 O1 119.10(10) . . ?
C6 C1 C2 126.36(10) . . ?
N1 C2 C1 117.88(10) . . ?
N1 C2 C3 127.53(10) . . ?
C1 C2 C3 114.56(10) . . ?
C2 C3 H3 119.0 . . ?
C4 C3 C2 121.91(10) . . ?
C4 C3 H3 119.0 . . ?
C3 C4 C5 119.78(10) . . ?
C3 C4 C20 121.26(10) . . ?
C5 C4 C20 118.96(10) . . ?
C4 C5 H5 119.6 . . ?
C4 C5 C6 120.71(10) . . ?
C6 C5 H5 119.6 . . ?
C1 C6 C5 116.65(10) . . ?
C1 C6 C7 117.20(9) . . ?
C5 C6 C7 126.14(10) . . ?
C6 C7 C8 107.52(9) . . ?
C6 C7 C18 108.71(9) . . ?
C8 C7 C18 108.27(9) . . ?
C19 C7 C6 111.73(9) . . ?
C19 C7 C8 111.59(9) . . ?
C19 C7 C18 108.93(9) . . ?
C9 C8 C7 125.87(10) . . ?
C13 C8 C7 117.04(9) . . ?
C13 C8 C9 117.08(10) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.48(10) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 C11 119.63(10) . . ?
C9 C10 C14 121.38(10) . . ?
C11 C10 C14 118.96(10) . . ?
C10 C11 H11 118.9 . . ?
C10 C11 C12 122.10(10) . . ?
C12 C11 H11 118.9 . . ?
N2 C12 C11 128.09(10) . . ?
N2 C12 C13 117.33(10) . . ?
C11 C12 C13 114.53(10) . . ?
O1 C13 C12 114.34(9) . . ?
C8 C13 O1 119.49(9) . . ?
C8 C13 C12 126.09(10) . . ?
C10 C14 C16 109.86(11) . . ?
C10 C14 C15A 103.4(7) . . ?
C15 C14 C10 112.35(10) . . ?
C15 C14 C16 107.41(13) . . ?
C15 C14 C17 108.53(13) . . ?
C17 C14 C10 110.03(11) . . ?
C17 C14 C16 108.55(13) . . ?
C16A C14 C10 110.8(6) . . ?
C16A C14 C15A 108.7(6) . . ?
C17A C14 C10 113.9(7) . . ?
C17A C14 C15A 108.7(6) . . ?
C17A C14 C16A 110.9(6) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C7 C18 H18A 109.5 . . ?
C7 C18 H18B 109.5 . . ?
C7 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C7 C19 H19A 109.5 . . ?
C7 C19 H19B 109.5 . . ?
C7 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C4 112.46(10) . . ?
C21 C20 C22 107.59(12) . . ?
C21 C20 C23 107.50(12) . . ?
C22 C20 C4 109.04(11) . . ?
C23 C20 C4 110.02(10) . . ?
C23 C20 C22 110.19(14) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 N1 120.05(11) . . ?
C29 C24 N1 120.66(11) . . ?
C29 C24 C25 119.10(11) . . ?
C24 C25 C33 120.44(12) . . ?
C26 C25 C24 119.29(13) . . ?
C26 C25 C33 120.23(13) . . ?
C25 C26 H26 119.3 . . ?
C27 C26 C25 121.33(14) . . ?
C27 C26 H26 119.3 . . ?
C26 C27 H27 120.2 . . ?
C28 C27 C26 119.51(13) . . ?
C28 C27 H27 120.2 . . ?
C27 C28 H28 119.3 . . ?
C27 C28 C29 121.38(14) . . ?
C29 C28 H28 119.3 . . ?
C24 C29 C30 122.24(11) . . ?
C28 C29 C24 119.35(13) . . ?
C28 C29 C30 118.40(12) . . ?
C29 C30 H30 107.9 . . ?
C29 C30 C31 111.37(13) . . ?
C29 C30 C32 111.45(13) . . ?
C31 C30 H30 107.9 . . ?
C31 C30 C32 110.19(14) . . ?
C32 C30 H30 107.9 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C25 C33 H33 107.6 . . ?
C25 C33 C34 110.07(14) . . ?
C25 C33 C35 113.79(14) . . ?
C34 C33 H33 107.6 . . ?
C34 C33 C35 109.86(15) . . ?
C35 C33 H33 107.6 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 N2 120.22(10) . . ?
C37 C36 C41 119.79(10) . . ?
C41 C36 N2 119.85(10) . . ?
C36 C37 C45 122.15(10) . . ?
C38 C37 C36 119.04(11) . . ?
C38 C37 C45 118.81(11) . . ?
C37 C38 H38 119.4 . . ?
C39 C38 C37 121.25(12) . . ?
C39 C38 H38 119.4 . . ?
C38 C39 H39 120.2 . . ?
C38 C39 C40 119.59(11) . . ?
C40 C39 H39 120.2 . . ?
C39 C40 H40 119.3 . . ?
C39 C40 C41 121.44(12) . . ?
C41 C40 H40 119.3 . . ?
C36 C41 C42 120.94(10) . . ?
C40 C41 C36 118.83(11) . . ?
C40 C41 C42 120.23(11) . . ?
C41 C42 H42 107.1 . . ?
C41 C42 C44 113.88(12) . . ?
C43 C42 C41 111.93(12) . . ?
C43 C42 H42 107.1 . . ?
C43 C42 C44 109.40(14) . . ?
C44 C42 H42 107.1 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C37 C45 H45 107.9 . . ?
C37 C45 C46 111.30(12) . . ?
C37 C45 C47 112.06(12) . . ?
C46 C45 H45 107.9 . . ?
C47 C45 H45 107.9 . . ?
C47 C45 C46 109.60(12) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
O2 C48 H48A 110.0 . . ?
O2 C48 H48B 110.0 . . ?
O2 C48 C49 108.30(11) . . ?
H48A C48 H48B 108.4 . . ?
C49 C48 H48A 110.0 . . ?
C49 C48 H48B 110.0 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
O2 C50 H50A 109.8 . . ?
O2 C50 H50B 109.8 . . ?
O2 C50 C51 109.30(11) . . ?
H50A C50 H50B 108.3 . . ?
C51 C50 H50A 109.8 . . ?
C51 C50 H50B 109.8 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C53 C52 H52 119.6 . . ?
C53 C52 C57 120.9(2) . . ?
C57 C52 H52 119.6 . . ?
C52 C53 H53 119.7 . . ?
C54 C53 C52 120.5(2) . . ?
C54 C53 H53 119.7 . . ?
C53 C54 H54 120.5 . . ?
C55 C54 C53 119.0(2) . . ?
C55 C54 H54 120.5 . . ?
C54 C55 H55 119.8 . . ?
C54 C55 C56 120.5(2) . . ?
C56 C55 H55 119.8 . . ?
C55 C56 H56 118.8 . . ?
C55 C56 C57 122.31(19) . . ?
C57 C56 H56 118.8 . . ?
C52 C57 C58 121.5(2) . . ?
C56 C57 C52 116.82(17) . . ?
C56 C57 C58 121.7(2) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C14 C15A H15D 109.5 . . ?
C14 C15A H15E 109.5 . . ?
C14 C15A H15F 109.5 . . ?
H15D C15A H15E 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
C14 C16A H16D 109.5 . . ?
C14 C16A H16E 109.5 . . ?
C14 C16A H16F 109.5 . . ?
H16D C16A H16E 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
C14 C17A H17D 109.5 . . ?
C14 C17A H17E 109.5 . . ?
C14 C17A H17F 109.5 . . ?
H17D C17A H17E 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 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
Mg1 O1 C1 C2 6.33(11) . . . . ?
Mg1 O1 C1 C6 -171.43(8) . . . . ?
Mg1 O1 C13 C8 170.22(8) . . . . ?
Mg1 O1 C13 C12 -6.90(11) . . . . ?
Mg1 O2 C48 C49 -8.57(16) . . . . ?
Mg1 O2 C50 C51 5.24(16) . . . . ?
Mg1 N1 C2 C1 -3.97(13) . . . . ?
Mg1 N1 C2 C3 173.93(9) . . . . ?
Mg1 N1 C24 C25 -76.55(14) . . . . ?
Mg1 N1 C24 C29 98.41(12) . . . . ?
Mg1 N2 C12 C11 -173.14(10) . . . . ?
Mg1 N2 C12 C13 4.04(13) . . . . ?
Mg1 N2 C36 C37 -96.31(12) . . . . ?
Mg1 N2 C36 C41 79.43(13) . . . . ?
O1 C1 C2 N1 -1.58(14) . . . . ?
O1 C1 C2 C3 -179.75(9) . . . . ?
O1 C1 C6 C5 179.16(9) . . . . ?
O1 C1 C6 C7 -1.16(15) . . . . ?
N1 C2 C3 C4 -176.52(11) . . . . ?
N1 C24 C25 C26 173.24(12) . . . . ?
N1 C24 C25 C33 -9.22(18) . . . . ?
N1 C24 C29 C28 -173.74(11) . . . . ?
N1 C24 C29 C30 5.37(18) . . . . ?
N2 C12 C13 O1 1.89(14) . . . . ?
N2 C12 C13 C8 -175.00(10) . . . . ?
N2 C36 C37 C38 173.27(11) . . . . ?
N2 C36 C37 C45 -6.57(18) . . . . ?
N2 C36 C41 C40 -173.35(11) . . . . ?
N2 C36 C41 C42 7.45(17) . . . . ?
C1 O1 C13 C8 38.16(13) . . . . ?
C1 O1 C13 C12 -138.95(9) . . . . ?
C1 C2 C3 C4 1.44(16) . . . . ?
C1 C6 C7 C8 38.68(13) . . . . ?
C1 C6 C7 C18 -78.32(12) . . . . ?
C1 C6 C7 C19 161.44(10) . . . . ?
C2 N1 C24 C25 110.60(13) . . . . ?
C2 N1 C24 C29 -74.45(14) . . . . ?
C2 C1 C6 C5 1.69(17) . . . . ?
C2 C1 C6 C7 -178.63(10) . . . . ?
C2 C3 C4 C5 -0.38(17) . . . . ?
C2 C3 C4 C20 179.02(11) . . . . ?
C3 C4 C5 C6 -0.19(17) . . . . ?
C3 C4 C20 C21 -5.69(17) . . . . ?
C3 C4 C20 C22 113.55(14) . . . . ?
C3 C4 C20 C23 -125.49(14) . . . . ?
C4 C5 C6 C1 -0.40(16) . . . . ?
C4 C5 C6 C7 179.96(10) . . . . ?
C5 C4 C20 C21 173.70(11) . . . . ?
C5 C4 C20 C22 -67.05(15) . . . . ?
C5 C4 C20 C23 53.90(16) . . . . ?
C5 C6 C7 C8 -141.67(11) . . . . ?
C5 C6 C7 C18 101.33(12) . . . . ?
C5 C6 C7 C19 -18.91(15) . . . . ?
C6 C1 C2 N1 175.99(10) . . . . ?
C6 C1 C2 C3 -2.18(16) . . . . ?
C6 C7 C8 C9 140.84(11) . . . . ?
C6 C7 C8 C13 -39.66(13) . . . . ?
C7 C8 C9 C10 178.99(10) . . . . ?
C7 C8 C13 O1 3.00(15) . . . . ?
C7 C8 C13 C12 179.74(10) . . . . ?
C8 C9 C10 C11 -0.29(17) . . . . ?
C8 C9 C10 C14 177.72(11) . . . . ?
C9 C8 C13 O1 -177.46(9) . . . . ?
C9 C8 C13 C12 -0.72(17) . . . . ?
C9 C10 C11 C12 2.33(18) . . . . ?
C9 C10 C14 C15 -0.78(18) . . . . ?
C9 C10 C14 C16 118.73(14) . . . . ?
C9 C10 C14 C17 -121.82(14) . . . . ?
C9 C10 C14 C15A -69.8(6) . . . . ?
C9 C10 C14 C16A 46.5(6) . . . . ?
C9 C10 C14 C17A 172.4(6) . . . . ?
C10 C11 C12 N2 173.95(11) . . . . ?
C10 C11 C12 C13 -3.30(16) . . . . ?
C11 C10 C14 C15 177.24(13) . . . . ?
C11 C10 C14 C16 -63.25(15) . . . . ?
C11 C10 C14 C17 56.21(16) . . . . ?
C11 C10 C14 C15A 108.2(6) . . . . ?
C11 C10 C14 C16A -135.4(6) . . . . ?
C11 C10 C14 C17A -9.6(6) . . . . ?
C11 C12 C13 O1 179.45(9) . . . . ?
C11 C12 C13 C8 2.56(17) . . . . ?
C12 N2 C36 C37 80.11(14) . . . . ?
C12 N2 C36 C41 -104.15(13) . . . . ?
C13 O1 C1 C2 138.66(10) . . . . ?
C13 O1 C1 C6 -39.11(13) . . . . ?
C13 C8 C9 C10 -0.51(16) . . . . ?
C14 C10 C11 C12 -175.72(11) . . . . ?
C18 C7 C8 C9 -101.87(13) . . . . ?
C18 C7 C8 C13 77.63(12) . . . . ?
C19 C7 C8 C9 18.00(16) . . . . ?
C19 C7 C8 C13 -162.51(10) . . . . ?
C20 C4 C5 C6 -179.60(10) . . . . ?
C24 N1 C2 C1 169.94(10) . . . . ?
C24 N1 C2 C3 -12.16(17) . . . . ?
C24 C25 C26 C27 0.8(2) . . . . ?
C24 C25 C33 C34 -85.27(17) . . . . ?
C24 C25 C33 C35 150.93(14) . . . . ?
C24 C29 C30 C31 -120.22(14) . . . . ?
C24 C29 C30 C32 116.28(14) . . . . ?
C25 C24 C29 C28 1.26(18) . . . . ?
C25 C24 C29 C30 -179.63(12) . . . . ?
C25 C26 C27 C28 0.7(2) . . . . ?
C26 C25 C33 C34 92.26(18) . . . . ?
C26 C25 C33 C35 -31.5(2) . . . . ?
C26 C27 C28 C29 -1.2(2) . . . . ?
C27 C28 C29 C24 0.3(2) . . . . ?
C27 C28 C29 C30 -178.88(14) . . . . ?
C28 C29 C30 C31 58.90(17) . . . . ?
C28 C29 C30 C32 -64.60(17) . . . . ?
C29 C24 C25 C26 -1.79(19) . . . . ?
C29 C24 C25 C33 175.75(13) . . . . ?
C33 C25 C26 C27 -176.71(15) . . . . ?
C36 N2 C12 C11 9.92(17) . . . . ?
C36 N2 C12 C13 -172.90(10) . . . . ?
C36 C37 C38 C39 0.5(2) . . . . ?
C36 C37 C45 C46 -110.28(13) . . . . ?
C36 C37 C45 C47 126.59(13) . . . . ?
C36 C41 C42 C43 78.95(16) . . . . ?
C36 C41 C42 C44 -156.30(14) . . . . ?
C37 C36 C41 C40 2.40(17) . . . . ?
C37 C36 C41 C42 -176.79(11) . . . . ?
C37 C38 C39 C40 1.5(2) . . . . ?
C38 C37 C45 C46 69.88(16) . . . . ?
C38 C37 C45 C47 -53.25(16) . . . . ?
C38 C39 C40 C41 -1.6(2) . . . . ?
C39 C40 C41 C36 -0.4(2) . . . . ?
C39 C40 C41 C42 178.83(12) . . . . ?
C40 C41 C42 C43 -100.23(16) . . . . ?
C40 C41 C42 C44 24.52(19) . . . . ?
C41 C36 C37 C38 -2.47(18) . . . . ?
C41 C36 C37 C45 177.69(12) . . . . ?
C45 C37 C38 C39 -179.66(13) . . . . ?
C48 O2 C50 C51 179.27(12) . . . . ?
C50 O2 C48 C49 176.72(12) . . . . ?
C52 C53 C54 C55 -0.3(4) . . . . ?
C53 C52 C57 C56 0.2(3) . . . . ?
C53 C52 C57 C58 -179.7(2) . . . . ?
C53 C54 C55 C56 0.5(4) . . . . ?
C54 C55 C56 C57 -0.3(3) . . . . ?
C55 C56 C57 C52 0.0(3) . . . . ?
C55 C56 C57 C58 179.9(2) . . . . ?
C57 C52 C53 C54 0.0(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_066jhjh20_bs2
_database_code_depnum_ccdc_archive 'CCDC 2083002'
loop_
_audit_author_name
_audit_author_address
'Jamie Hicks'
;Australian National University
Australia
;
_audit_update_record             
;
2021-05-11 deposited with the CCDC.	2021-06-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C65 H77 Ca F3 N2 O, C6 H5 F'
_chemical_formula_sum            'C71 H82 Ca F4 N2 O'
_chemical_formula_weight         1095.46

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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                   21.3549(14)
_cell_length_b                   26.9800(11)
_cell_length_c                   22.6462(11)
_cell_angle_alpha                90
_cell_angle_beta                 108.370(6)
_cell_angle_gamma                90
_cell_volume                     12382.8(12)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    11394
_cell_measurement_theta_min      1.8800
_cell_measurement_theta_max      29.2150

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.175
_exptl_crystal_F_000             4688
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.157
_shelx_estimated_absorpt_T_min   0.947
_shelx_estimated_absorpt_T_max   0.977
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.96176
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'New Xcalibur, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 5.1872
_diffrn_reflns_number            80319
_diffrn_reflns_av_unetI/netI     0.0943
_diffrn_reflns_av_R_equivalents  0.0536
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.754
_diffrn_reflns_theta_max         30.039
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.820
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.820
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.820
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             29707
_reflns_number_gt                14216
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0859P)²+6.7689P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         29707
_refine_ls_number_parameters     1755
_refine_ls_number_restraints     570
_refine_ls_R_factor_all          0.1723
_refine_ls_R_factor_gt           0.0775
_refine_ls_wR_factor_ref         0.2324
_refine_ls_wR_factor_gt          0.1740
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

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
Ca1 Ca 0.13182(3) 0.05130(2) 0.21442(3) 0.02848(15) Uani 1 1 d . . . . .
Ca2 Ca 0.37081(3) 0.55650(2) 0.28347(3) 0.02993(16) Uani 1 1 d . . . . .
F1 F 0.10619(9) 0.05560(7) 0.09857(8) 0.0446(5) Uani 1 1 d . . . . .
O1 O 0.09118(10) 0.05179(6) 0.30010(8) 0.0281(5) Uani 1 1 d . . . . .
F2 F 0.22339(9) 0.03208(8) 0.17940(8) 0.0497(5) Uani 1 1 d . . . . .
F3 F 0.22708(10) 0.08391(8) 0.29208(8) 0.0547(5) Uani 1 1 d . . . . .
F5 F 0.27764(10) 0.54796(8) 0.31810(9) 0.0580(6) Uani 1 1 d . . . . .
F4 F 0.39843(10) 0.55695(8) 0.40056(9) 0.0548(5) Uani 1 1 d . . . . .
O2 O 0.41603(11) 0.55368(7) 0.20131(9) 0.0359(5) Uani 1 1 d . . . . .
N4 N 0.43798(12) 0.62365(8) 0.28585(10) 0.0255(5) Uani 1 1 d . . . . .
F6 F 0.27969(12) 0.59080(9) 0.20116(10) 0.0737(7) Uani 1 1 d . . . . .
N2 N 0.07035(12) 0.12156(8) 0.21417(10) 0.0273(5) Uani 1 1 d . . . . .
N1 N 0.12316(12) -0.02778(8) 0.24901(10) 0.0281(5) Uani 1 1 d . . . . .
N3 N 0.37234(13) 0.47689(8) 0.24725(11) 0.0306(6) Uani 1 1 d . . . . .
C13 C 0.05628(15) 0.09376(9) 0.30952(12) 0.0247(6) Uani 1 1 d . . . . .
C78 C 0.45340(15) 0.59395(10) 0.19202(12) 0.0277(7) Uani 1 1 d . . . . .
C1 C 0.07566(15) 0.00625(9) 0.32259(12) 0.0255(6) Uani 1 1 d . . . . .
C2 C 0.09207(14) -0.03545(10) 0.29295(12) 0.0255(6) Uani 1 1 d . . . . .
C10 C -0.01197(15) 0.17850(10) 0.32122(12) 0.0286(7) Uani 1 1 d . . . . .
C77 C 0.46288(14) 0.63124(10) 0.23753(12) 0.0248(6) Uani 1 1 d . . . . .
C36 C 0.05225(16) 0.15708(10) 0.16486(13) 0.0289(7) Uani 1 1 d . . . . .
C6 C 0.04625(15) 0.00430(10) 0.36818(12) 0.0285(7) Uani 1 1 d . . . . .
C12 C 0.04747(14) 0.13066(10) 0.26352(12) 0.0247(6) Uani 1 1 d . . . . .
C101 C 0.45940(15) 0.65747(10) 0.33665(12) 0.0263(6) Uani 1 1 d . . . . .
C11 C 0.01398(15) 0.17326(10) 0.27209(12) 0.0276(6) Uani 1 1 d . . . . .
H11 H 0.008655 0.199758 0.243289 0.033 Uiso 1 1 calc R U . . .
C5 C 0.02773(16) -0.04292(10) 0.38389(13) 0.0311(7) Uani 1 1 d . . . . .
H5 H 0.007035 -0.045642 0.415240 0.037 Uiso 1 1 calc R U . . .
C66 C 0.42519(17) 0.50777(10) 0.17613(13) 0.0332(7) Uani 1 1 d . . . . .
C76 C 0.49900(15) 0.67251(10) 0.22919(13) 0.0306(7) Uani 1 1 d . . . . .
H76 H 0.505658 0.699190 0.257884 0.037 Uiso 1 1 calc R U . . .
C67 C 0.40246(16) 0.46709(10) 0.20330(13) 0.0309(7) Uani 1 1 d . . . . .
C106 C 0.52293(16) 0.65237(10) 0.38104(13) 0.0313(7) Uani 1 1 d . . . . .
C37 C 0.09903(16) 0.19217(10) 0.15944(13) 0.0321(7) Uani 1 1 d . . . . .
C9 C -0.00417(15) 0.13912(10) 0.36294(13) 0.0302(7) Uani 1 1 d . . . . .
H9 H -0.022482 0.141746 0.395987 0.036 Uiso 1 1 calc R U . . .
C75 C 0.52560(16) 0.67597(11) 0.18035(13) 0.0334(7) Uani 1 1 d . . . . .
C8 C 0.02985(15) 0.09589(10) 0.35748(12) 0.0286(7) Uani 1 1 d . . . . .
C4 C 0.03919(16) -0.08526(10) 0.35445(13) 0.0301(7) Uani 1 1 d . . . . .
C48 C 0.13451(16) 0.07213(12) 0.05448(13) 0.0368(7) Uani 1 1 d . . . . .
C14 C -0.05137(16) 0.22515(11) 0.32607(13) 0.0399(8) Uani 1 1 d D U . . .
C25 C 0.11020(17) -0.08439(11) 0.16157(15) 0.0364(8) Uani 1 1 d . . . . .
C102 C 0.41557(16) 0.69367(10) 0.34498(14) 0.0332(7) Uani 1 1 d . . . . .
C24 C 0.14473(15) -0.07054(10) 0.22358(14) 0.0300(7) Uani 1 1 d . . . . .
C7 C 0.03644(18) 0.05153(10) 0.40138(13) 0.0364(8) Uani 1 1 d . . . . .
C41 C -0.01086(17) 0.15535(11) 0.12003(13) 0.0345(7) Uani 1 1 d . . . . .
C54 C 0.28666(17) 0.01248(13) 0.19372(14) 0.0392(8) Uani 1 1 d . . . . .
C60 C 0.2520(5) 0.0841(3) 0.3567(3) 0.032(2) Uani 0.520(9) 1 d D U P A 1
C119 C 0.21444(16) 0.52832(14) 0.30510(14) 0.0410(8) Uani 1 1 d . . . . .
C71 C 0.45368(19) 0.50402(11) 0.12976(13) 0.0406(8) Uani 1 1 d . . . . .
C89 C 0.34572(16) 0.43575(10) 0.27069(14) 0.0320(7) Uani 1 1 d . . . . .
C20 C 0.01343(18) -0.13638(11) 0.36613(15) 0.0380(8) Uani 1 1 d . . . . .
C70 C 0.46464(18) 0.45602(10) 0.11072(14) 0.0386(8) Uani 1 1 d . . . . .
H70 H 0.484322 0.452109 0.078780 0.046 Uiso 1 1 calc R U . . .
C120 C 0.20919(17) 0.48125(13) 0.32319(15) 0.0428(8) Uani 1 1 d . . . . .
H120 H 0.247016 0.462419 0.344964 0.051 Uiso 1 1 calc R U . . .
C69 C 0.44719(17) 0.41437(10) 0.13779(14) 0.0352(7) Uani 1 1 d . . . . .
C3 C 0.07203(15) -0.08126(10) 0.31054(13) 0.0302(7) Uani 1 1 d . . . . .
H3 H 0.081306 -0.110628 0.291689 0.036 Uiso 1 1 calc R U . . .
C73 C 0.48082(18) 0.59467(10) 0.14464(13) 0.0359(8) Uani 1 1 d . . . . .
C90 C 0.37757(16) 0.41939(11) 0.33252(14) 0.0371(8) Uani 1 1 d . . . . .
C38 C 0.08266(19) 0.22331(11) 0.10761(14) 0.0392(8) Uani 1 1 d . . . . .
H38 H 0.113857 0.247068 0.103504 0.047 Uiso 1 1 calc R U . . .
C85 C 0.46589(18) 0.36167(11) 0.12338(16) 0.0421(8) Uani 1 1 d . . . . .
C59 C 0.29238(17) -0.03485(13) 0.17574(15) 0.0433(8) Uani 1 1 d . . . . .
H59 H 0.254871 -0.053747 0.153382 0.052 Uiso 1 1 calc R U . . .
C107 C 0.57207(16) 0.61428(12) 0.37230(14) 0.0370(7) Uani 1 1 d . . . . .
H107 H 0.555887 0.603029 0.327989 0.044 Uiso 1 1 calc R U . . .
C105 C 0.53998(18) 0.68285(11) 0.43359(14) 0.0387(8) Uani 1 1 d . . . . .
H105 H 0.582124 0.679349 0.463994 0.046 Uiso 1 1 calc R U . . .
C45 C 0.16670(17) 0.19507(11) 0.20745(15) 0.0384(8) Uani 1 1 d . . . . .
H45 H 0.164907 0.175813 0.244606 0.046 Uiso 1 1 calc R U . . .
C68 C 0.41539(16) 0.42032(10) 0.18235(14) 0.0343(7) Uani 1 1 d . . . . .
H68 H 0.401867 0.391576 0.199323 0.041 Uiso 1 1 calc R U . . .
C74 C 0.51644(17) 0.63655(11) 0.13885(13) 0.0370(8) Uani 1 1 d . . . . .
H74 H 0.534901 0.638283 0.105831 0.044 Uiso 1 1 calc R U . . .
C94 C 0.28581(16) 0.41298(11) 0.23537(15) 0.0373(7) Uani 1 1 d . . . . .
C29 C 0.20158(17) -0.09726(11) 0.25764(15) 0.0384(8) Uani 1 1 d . . . . .
C103 C 0.43605(19) 0.72356(11) 0.39826(15) 0.0412(9) Uani 1 1 d . . . . .
H103 H 0.407161 0.748446 0.404252 0.049 Uiso 1 1 calc R U . . .
C110 C 0.34774(18) 0.70003(11) 0.29842(16) 0.0425(8) Uani 1 1 d . . . . .
H110 H 0.346220 0.678494 0.262060 0.051 Uiso 1 1 calc R U . . .
C124 C 0.16256(19) 0.55798(14) 0.27373(15) 0.0481(9) Uani 1 1 d . . . . .
H124 H 0.169021 0.591047 0.262445 0.058 Uiso 1 1 calc R U . . .
C104 C 0.4969(2) 0.71768(11) 0.44195(14) 0.0425(9) Uani 1 1 d . . . . .
H104 H 0.509232 0.737861 0.478173 0.051 Uiso 1 1 calc R U . . .
C40 C -0.02408(18) 0.18700(12) 0.06846(14) 0.0406(8) Uani 1 1 d . . . . .
H40 H -0.065886 0.185383 0.037158 0.049 Uiso 1 1 calc R U . . .
C55 C 0.33787(18) 0.04190(13) 0.22538(16) 0.0452(8) Uani 1 1 d . . . . .
H55 H 0.330912 0.074836 0.236771 0.054 Uiso 1 1 calc R U . . .
C33 C 0.04498(18) -0.06043(12) 0.12668(14) 0.0432(8) Uani 1 1 d . . . . .
H33 H 0.044646 -0.026606 0.144628 0.052 Uiso 1 1 calc R U . . .
C42 C -0.06353(16) 0.12016(12) 0.12661(14) 0.0392(8) Uani 1 1 d . . . . .
H42 H -0.050334 0.109796 0.171251 0.047 Uiso 1 1 calc R U . . .
C79 C 0.56397(19) 0.72205(13) 0.17177(14) 0.0564(10) Uani 1 1 d D U . . .
C95 C 0.25024(17) 0.42785(13) 0.16815(15) 0.0431(8) Uani 1 1 d . . . . .
H95 H 0.280365 0.450282 0.154556 0.052 Uiso 1 1 calc R U . . .
C113 C 0.37264(18) 0.57584(14) 0.44508(15) 0.0463(9) Uani 1 1 d . . . . .
C47 C 0.1880(2) 0.24782(12) 0.22939(17) 0.0547(10) Uani 1 1 d . . . . .
H47A H 0.191197 0.267636 0.194180 0.082 Uiso 1 1 calc R U . . .
H47B H 0.231135 0.246904 0.261782 0.082 Uiso 1 1 calc R U . . .
H47C H 0.155433 0.262719 0.246281 0.082 Uiso 1 1 calc R U . . .
C49 C 0.1229(2) 0.11956(13) 0.03465(15) 0.0484(9) Uani 1 1 d . . . . .
H49 H 0.095387 0.140630 0.049312 0.058 Uiso 1 1 calc R U . . .
C21 C 0.06768(19) -0.17566(11) 0.37894(16) 0.0480(9) Uani 1 1 d . . . . .
H21A H 0.049701 -0.207850 0.385533 0.072 Uiso 1 1 calc R U . . .
H21B H 0.103891 -0.166479 0.416217 0.072 Uiso 1 1 calc R U . . .
H21C H 0.084236 -0.177813 0.343279 0.072 Uiso 1 1 calc R U . . .
C30 C 0.23925(17) -0.08543(13) 0.32495(16) 0.0464(9) Uani 1 1 d . . . . .
H30 H 0.217208 -0.056701 0.338133 0.056 Uiso 1 1 calc R U . . .
C98 C 0.44534(19) 0.43862(14) 0.36879(15) 0.0498(9) Uani 1 1 d . . . . .
H98 H 0.450218 0.472253 0.352212 0.060 Uiso 1 1 calc R U . . .
C121 C 0.14635(19) 0.46167(15) 0.30863(16) 0.0513(9) Uani 1 1 d . . . . .
H121 H 0.140339 0.428775 0.320816 0.062 Uiso 1 1 calc R U . . .
C39 C 0.0220(2) 0.22021(12) 0.06221(15) 0.0448(9) Uani 1 1 d . . . . .
H39 H 0.012126 0.241079 0.026658 0.054 Uiso 1 1 calc R U . . .
C53 C 0.17187(19) 0.03967(14) 0.03398(16) 0.0519(10) Uani 1 1 d . . . . .
H53 H 0.178163 0.006484 0.048683 0.062 Uiso 1 1 calc R U . . .
C91 C 0.3475(2) 0.38247(12) 0.35742(17) 0.0490(9) Uani 1 1 d . . . . .
H91 H 0.368134 0.371735 0.398970 0.059 Uiso 1 1 calc R U . . .
C87 C 0.40745(19) 0.32597(11) 0.11093(17) 0.0523(10) Uani 1 1 d . . . . .
H87A H 0.421293 0.292748 0.102700 0.079 Uiso 1 1 calc R U . . .
H87B H 0.371518 0.337444 0.074716 0.079 Uiso 1 1 calc R U . . .
H87C H 0.392116 0.324868 0.147392 0.079 Uiso 1 1 calc R U . . .
C93 C 0.25886(18) 0.37622(12) 0.26257(18) 0.0479(9) Uani 1 1 d . . . . .
H93 H 0.218795 0.360840 0.238905 0.058 Uiso 1 1 calc R U . . .
C92 C 0.2889(2) 0.36140(13) 0.32335(19) 0.0521(10) Uani 1 1 d . . . . .
H92 H 0.268995 0.336683 0.341421 0.063 Uiso 1 1 calc R U . . .
C26 C 0.1352(2) -0.12300(13) 0.13453(18) 0.0503(10) Uani 1 1 d . . . . .
H26 H 0.112930 -0.131962 0.092562 0.060 Uiso 1 1 calc R U . . .
C72 C 0.4722(2) 0.55056(11) 0.10009(15) 0.0560(12) Uani 1 1 d . . . . .
C118 C 0.3907(2) 0.62198(14) 0.46666(18) 0.0577(10) Uani 1 1 d . . . . .
H118 H 0.421514 0.640573 0.453330 0.069 Uiso 1 1 calc R U . . .
C58 C 0.3554(2) -0.05422(14) 0.19156(17) 0.0526(10) Uani 1 1 d . . . . .
H58 H 0.361799 -0.087197 0.179894 0.063 Uiso 1 1 calc R U . . .
C23 C -0.04294(19) -0.15119(13) 0.30784(17) 0.0539(10) Uani 1 1 d . . . . .
H23A H -0.026137 -0.153768 0.272374 0.081 Uiso 1 1 calc R U . . .
H23B H -0.077736 -0.126003 0.299079 0.081 Uiso 1 1 calc R U . . .
H23C H -0.060976 -0.183260 0.314815 0.081 Uiso 1 1 calc R U . . .
C19 C -0.0253(2) 0.04755(12) 0.42242(18) 0.0646(13) Uani 1 1 d . . . . .
H19A H -0.064304 0.042554 0.385991 0.097 Uiso 1 1 calc R U . . .
H19B H -0.030376 0.078144 0.443761 0.097 Uiso 1 1 calc R U . . .
H19C H -0.020356 0.019411 0.450885 0.097 Uiso 1 1 calc R U . . .
C125 C 0.2478(3) 0.5862(3) 0.1360(2) 0.0454(17) Uani 0.641(12) 1 d D U P B 1
C56 C 0.40046(19) 0.02189(15) 0.24032(18) 0.0566(10) Uani 1 1 d . . . . .
H56 H 0.437734 0.041332 0.261916 0.068 Uiso 1 1 calc R U . . .
C28 C 0.2231(2) -0.13583(13) 0.22845(19) 0.0529(10) Uani 1 1 d . . . . .
H28 H 0.261029 -0.154183 0.251213 0.063 Uiso 1 1 calc R U . . .
C35 C -0.01165(19) -0.08938(16) 0.13671(17) 0.0608(11) Uani 1 1 d . . . . .
H35A H -0.012193 -0.122990 0.120153 0.091 Uiso 1 1 calc R U . . .
H35B H -0.053410 -0.072762 0.115129 0.091 Uiso 1 1 calc R U . . .
H35C H -0.005960 -0.091093 0.181322 0.091 Uiso 1 1 calc R U . . .
C123 C 0.10011(19) 0.53724(17) 0.25929(17) 0.0570(10) Uani 1 1 d . . . . .
H123 H 0.062437 0.556137 0.237310 0.068 Uiso 1 1 calc R U . . .
C122 C 0.09270(19) 0.48946(16) 0.27673(17) 0.0561(10) Uani 1 1 d . . . . .
H122 H 0.049783 0.475470 0.266533 0.067 Uiso 1 1 calc R U . . .
F7 F 0.30494(18) 0.28762(14) 0.44877(17) 0.1047(15) Uani 0.805(6) 1 d D U P C 1
C27 C 0.1911(2) -0.14827(13) 0.1672(2) 0.0589(11) Uani 1 1 d . . . . .
H27 H 0.207608 -0.174166 0.147896 0.071 Uiso 1 1 calc R U . . .
C86 C 0.5210(2) 0.34313(13) 0.18032(18) 0.0570(10) Uani 1 1 d . . . . .
H86A H 0.559679 0.364661 0.187720 0.086 Uiso 1 1 calc R U . . .
H86B H 0.532922 0.309156 0.172869 0.086 Uiso 1 1 calc R U . . .
H86C H 0.505714 0.343694 0.216820 0.086 Uiso 1 1 calc R U . . .
C22 C -0.0144(2) -0.13582(12) 0.42056(16) 0.0535(11) Uani 1 1 d . . . . .
H22A H -0.031391 -0.168800 0.425421 0.080 Uiso 1 1 calc R U . . .
H22B H -0.050288 -0.111548 0.412356 0.080 Uiso 1 1 calc R U . . .
H22C H 0.020567 -0.126750 0.458809 0.080 Uiso 1 1 calc R U . . .
C131 C 0.2567(2) 0.2619(2) 0.4604(2) 0.0501(12) Uani 0.805(6) 1 d D U P C 1
C132 C 0.2621(3) 0.2506(2) 0.52072(18) 0.0521(13) Uani 0.805(6) 1 d D U P C 1
H132 H 0.300491 0.259762 0.553608 0.062 Uiso 0.805(6) 1 calc R U P C 1
C46 C 0.2189(2) 0.17064(14) 0.18374(18) 0.0571(10) Uani 1 1 d . . . . .
H46A H 0.204614 0.137058 0.169068 0.086 Uiso 1 1 calc R U . . .
H46B H 0.260905 0.168968 0.217591 0.086 Uiso 1 1 calc R U . . .
H46C H 0.224664 0.190237 0.149377 0.086 Uiso 1 1 calc R U . . .
C96 C 0.2354(2) 0.38310(15) 0.12441(18) 0.0635(11) Uani 1 1 d . . . . .
H96A H 0.276487 0.365251 0.128262 0.095 Uiso 1 1 calc R U . . .
H96B H 0.215738 0.394435 0.081412 0.095 Uiso 1 1 calc R U . . .
H96C H 0.204538 0.360943 0.135539 0.095 Uiso 1 1 calc R U . . .
C136 C 0.2027(3) 0.2490(2) 0.41078(19) 0.0575(13) Uani 0.805(6) 1 d D U P C 1
H136 H 0.200190 0.257230 0.369322 0.069 Uiso 0.805(6) 1 calc R U P C 1
C34 C 0.0328(2) -0.05432(14) 0.05701(16) 0.0583(11) Uani 1 1 d . . . . .
H34A H 0.069944 -0.036576 0.050175 0.088 Uiso 1 1 calc R U . . .
H34B H -0.007919 -0.035405 0.038712 0.088 Uiso 1 1 calc R U . . .
H34C H 0.028466 -0.087047 0.037355 0.088 Uiso 1 1 calc R U . . .
C57 C 0.4089(2) -0.02631(16) 0.22390(18) 0.0583(10) Uani 1 1 d . . . . .
H57 H 0.451936 -0.040212 0.235045 0.070 Uiso 1 1 calc R U . . .
C97 C 0.18704(19) 0.45661(15) 0.16190(17) 0.0597(11) Uani 1 1 d . . . . .
H97A H 0.157044 0.436009 0.176428 0.090 Uiso 1 1 calc R U . . .
H97B H 0.165750 0.465467 0.118176 0.090 Uiso 1 1 calc R U . . .
H97C H 0.197691 0.486847 0.187065 0.090 Uiso 1 1 calc R U . . .
C109 C 0.5752(2) 0.56935(15) 0.4127(2) 0.0732(13) Uani 1 1 d . . . . .
H10A H 0.604572 0.544547 0.403817 0.110 Uiso 1 1 calc R U . . .
H10B H 0.530935 0.555286 0.404009 0.110 Uiso 1 1 calc R U . . .
H10C H 0.592272 0.579008 0.456616 0.110 Uiso 1 1 calc R U . . .
C63 C 0.3026(6) 0.0827(3) 0.4829(3) 0.055(2) Uani 0.520(9) 1 d D U P A 1
H63 H 0.319970 0.082274 0.527030 0.065 Uiso 0.520(9) 1 calc R U P A 1
C51 C 0.1912(2) 0.10539(16) -0.02907(17) 0.0604(11) Uani 1 1 d . . . . .
H51 H 0.211839 0.117405 -0.057778 0.072 Uiso 1 1 calc R U . . .
C52 C 0.2002(2) 0.05694(16) -0.00905(18) 0.0640(12) Uani 1 1 d . . . . .
H52 H 0.226136 0.035280 -0.024940 0.077 Uiso 1 1 calc R U . . .
C18 C 0.0985(2) 0.05921(12) 0.45869(15) 0.0660(13) Uani 1 1 d . . . . .
H18A H 0.104103 0.030635 0.486599 0.099 Uiso 1 1 calc R U . . .
H18B H 0.093226 0.089346 0.480812 0.099 Uiso 1 1 calc R U . . .
H18C H 0.137456 0.062503 0.444922 0.099 Uiso 1 1 calc R U . . .
C88 C 0.4915(2) 0.36121(13) 0.06757(18) 0.0649(12) Uani 1 1 d . . . . .
H88A H 0.530319 0.382754 0.076090 0.097 Uiso 1 1 calc R U . . .
H88B H 0.456986 0.373273 0.030650 0.097 Uiso 1 1 calc R U . . .
H88C H 0.503743 0.327307 0.060162 0.097 Uiso 1 1 calc R U . . .
C50 C 0.1525(2) 0.13610(14) -0.00747(17) 0.0598(11) Uani 1 1 d . . . . .
H50 H 0.145847 0.169378 -0.021795 0.072 Uiso 1 1 calc R U . . .
C99 C 0.4580(2) 0.44370(16) 0.43862(17) 0.0652(12) Uani 1 1 d . . . . .
H99A H 0.422590 0.463351 0.446065 0.098 Uiso 1 1 calc R U . . .
H99B H 0.500382 0.460301 0.457610 0.098 Uiso 1 1 calc R U . . .
H99C H 0.459043 0.410734 0.457070 0.098 Uiso 1 1 calc R U . . .
C114 C 0.3307(2) 0.54681(17) 0.46384(18) 0.0725(14) Uani 1 1 d . . . . .
H114 H 0.319867 0.514296 0.447752 0.087 Uiso 1 1 calc R U . . .
C112 C 0.3331(2) 0.75216(15) 0.2735(2) 0.0809(14) Uani 1 1 d . . . . .
H11A H 0.334991 0.774845 0.307830 0.121 Uiso 1 1 calc R U . . .
H11B H 0.288888 0.753273 0.242836 0.121 Uiso 1 1 calc R U . . .
H11C H 0.365802 0.762157 0.253702 0.121 Uiso 1 1 calc R U . . .
C108 C 0.6406(2) 0.63630(17) 0.3839(2) 0.0698(12) Uani 1 1 d . . . . .
H10D H 0.658998 0.645890 0.427688 0.105 Uiso 1 1 calc R U . . .
H10E H 0.637559 0.665564 0.357471 0.105 Uiso 1 1 calc R U . . .
H10F H 0.669391 0.611596 0.373874 0.105 Uiso 1 1 calc R U . . .
C43 C -0.0684(2) 0.07369(16) 0.0885(2) 0.0773(14) Uani 1 1 d . . . . .
H43A H -0.084133 0.082119 0.044131 0.116 Uiso 1 1 calc R U . . .
H43B H -0.099346 0.050586 0.097895 0.116 Uiso 1 1 calc R U . . .
H43C H -0.024784 0.058138 0.098599 0.116 Uiso 1 1 calc R U . . .
C100 C 0.4984(2) 0.40532(19) 0.35777(19) 0.0777(14) Uani 1 1 d . . . . .
H10G H 0.495482 0.372201 0.374502 0.117 Uiso 1 1 calc R U . . .
H10H H 0.542005 0.419445 0.378717 0.117 Uiso 1 1 calc R U . . .
H10I H 0.491630 0.402929 0.313010 0.117 Uiso 1 1 calc R U . . .
C15 C -0.0297(9) 0.2428(6) 0.3933(3) 0.051(3) Uani 0.274(10) 1 d D U P D 1
H15A H 0.017012 0.252224 0.405874 0.077 Uiso 0.274(10) 1 calc R U P D 1
H15B H -0.035736 0.215976 0.420207 0.077 Uiso 0.274(10) 1 calc R U P D 1
H15C H -0.056248 0.271458 0.397150 0.077 Uiso 0.274(10) 1 calc R U P D 1
C117 C 0.3624(2) 0.64122(16) 0.50901(19) 0.0692(12) Uani 1 1 d . . . . .
H117 H 0.373077 0.673964 0.524296 0.083 Uiso 1 1 calc R U . . .
C133 C 0.2112(3) 0.2259(3) 0.5332(2) 0.0631(13) Uani 0.805(6) 1 d D U P C 1
H133 H 0.213978 0.217991 0.574821 0.076 Uiso 0.805(6) 1 calc R U P C 1
C31 C 0.3103(2) -0.07133(18) 0.33370(19) 0.0725(13) Uani 1 1 d . . . . .
H31A H 0.332715 -0.098954 0.320678 0.109 Uiso 1 1 calc R U . . .
H31B H 0.332752 -0.063851 0.377653 0.109 Uiso 1 1 calc R U . . .
H31C H 0.311415 -0.042055 0.308424 0.109 Uiso 1 1 calc R U . . .
C135 C 0.1517(3) 0.2232(2) 0.4238(2) 0.0696(15) Uani 0.805(6) 1 d D U P C 1
H135 H 0.113918 0.212933 0.390920 0.084 Uiso 0.805(6) 1 calc R U P C 1
C44 C -0.1315(2) 0.14485(18) 0.1114(2) 0.0776(13) Uani 1 1 d . . . . .
H44A H -0.127678 0.175438 0.135640 0.116 Uiso 1 1 calc R U . . .
H44B H -0.162255 0.122188 0.121973 0.116 Uiso 1 1 calc R U . . .
H44C H -0.148081 0.152689 0.066920 0.116 Uiso 1 1 calc R U . . .
C116 C 0.3195(2) 0.61370(19) 0.5290(2) 0.0757(13) Uani 1 1 d . . . . .
H116 H 0.300229 0.627272 0.557879 0.091 Uiso 1 1 calc R U . . .
C84 C 0.5367(3) 0.54187(14) 0.0842(2) 0.102(2) Uani 1 1 d . . . . .
H84A H 0.549601 0.572619 0.068131 0.153 Uiso 1 1 calc R U . . .
H84B H 0.529584 0.515799 0.052671 0.153 Uiso 1 1 calc R U . . .
H84C H 0.571782 0.531691 0.121862 0.153 Uiso 1 1 calc R U . . .
C126 C 0.2688(3) 0.5534(2) 0.0991(3) 0.0613(19) Uani 0.641(12) 1 d D U P B 1
H126 H 0.306072 0.532770 0.116763 0.074 Uiso 0.641(12) 1 calc R U P B 1
C128 C 0.1812(4) 0.5822(3) 0.0117(3) 0.070(2) Uani 0.641(12) 1 d D U P B 1
H128 H 0.156368 0.579954 -0.031186 0.084 Uiso 0.641(12) 1 calc R U P B 1
C115 C 0.3043(3) 0.5662(2) 0.5072(2) 0.0903(17) Uani 1 1 d . . . . .
H115 H 0.275462 0.546625 0.522002 0.108 Uiso 1 1 calc R U . . .
C82 C 0.5860(4) 0.7553(3) 0.2276(3) 0.067(2) Uani 0.654(8) 1 d D U P E 1
H82A H 0.613932 0.781734 0.219888 0.101 Uiso 0.654(8) 1 calc R U P E 1
H82B H 0.611182 0.735944 0.263923 0.101 Uiso 0.654(8) 1 calc R U P E 1
H82C H 0.547324 0.769888 0.235326 0.101 Uiso 0.654(8) 1 calc R U P E 1
C17 C -0.0485(9) 0.2669(5) 0.2822(7) 0.055(3) Uani 0.274(10) 1 d D U P D 1
H17A H -0.074910 0.294909 0.288601 0.083 Uiso 0.274(10) 1 calc R U P D 1
H17B H -0.066233 0.255326 0.239125 0.083 Uiso 0.274(10) 1 calc R U P D 1
H17C H -0.002650 0.277455 0.290593 0.083 Uiso 0.274(10) 1 calc R U P D 1
C32 C 0.2391(3) -0.12921(18) 0.3679(2) 0.0846(15) Uani 1 1 d . . . . .
H32A H 0.193565 -0.140050 0.361260 0.127 Uiso 1 1 calc R U . . .
H32B H 0.258945 -0.118976 0.411349 0.127 Uiso 1 1 calc R U . . .
H32C H 0.264602 -0.156628 0.358661 0.127 Uiso 1 1 calc R U . . .
C134 C 0.1566(3) 0.2127(2) 0.4848(3) 0.0687(15) Uani 0.805(6) 1 d D U P C 1
H134 H 0.121293 0.195936 0.493408 0.082 Uiso 0.805(6) 1 calc R U P C 1
C16 C -0.1235(5) 0.2065(6) 0.3089(9) 0.075(4) Uani 0.274(10) 1 d D U P D 1
H16A H -0.128287 0.185219 0.342255 0.113 Uiso 0.274(10) 1 calc R U P D 1
H16B H -0.134587 0.187631 0.270000 0.113 Uiso 0.274(10) 1 calc R U P D 1
H16C H -0.153342 0.234975 0.303550 0.113 Uiso 0.274(10) 1 calc R U P D 1
C83 C 0.4166(3) 0.56308(13) 0.04036(16) 0.103(2) Uani 1 1 d . . . . .
H83A H 0.375279 0.567495 0.049933 0.154 Uiso 1 1 calc R U . . .
H83B H 0.411538 0.535998 0.010382 0.154 Uiso 1 1 calc R U . . .
H83C H 0.427380 0.593771 0.022524 0.154 Uiso 1 1 calc R U . . .
C111 C 0.2943(2) 0.6813(2) 0.3237(2) 0.0912(16) Uani 1 1 d . . . . .
H11D H 0.305221 0.647599 0.339959 0.137 Uiso 1 1 calc R U . . .
H11E H 0.251931 0.680917 0.290304 0.137 Uiso 1 1 calc R U . . .
H11F H 0.291271 0.703139 0.357252 0.137 Uiso 1 1 calc R U . . .
C127 C 0.2345(3) 0.5512(3) 0.0358(3) 0.0687(19) Uani 0.641(12) 1 d D U P B 1
H127 H 0.247509 0.528640 0.009567 0.082 Uiso 0.641(12) 1 calc R U P B 1
C142 C 0.2516(4) 0.7418(5) -0.0145(3) 0.114(3) Uani 0.604(6) 1 d D U P F 1
H142 H 0.216888 0.746819 -0.052370 0.137 Uiso 0.604(6) 1 calc R U P F 1
C61 C 0.2327(4) 0.1199(3) 0.3891(3) 0.052(2) Uani 0.520(9) 1 d D U P A 1
H61 H 0.202555 0.144915 0.368243 0.062 Uiso 0.520(9) 1 calc R U P A 1
C140 C 0.3515(5) 0.7010(5) 0.0440(5) 0.129(3) Uani 0.604(6) 1 d D U P F 1
H140 H 0.384256 0.676836 0.045233 0.155 Uiso 0.604(6) 1 calc R U P F 1
C141 C 0.3091(5) 0.7168(5) -0.0134(4) 0.120(3) Uani 0.604(6) 1 d D U P F 1
H141 H 0.319200 0.710715 -0.050775 0.144 Uiso 0.604(6) 1 calc R U P F 1
C130 C 0.1973(4) 0.6185(3) 0.1121(2) 0.069(2) Uani 0.641(12) 1 d D U P B 1
H130 H 0.185579 0.641817 0.138215 0.083 Uiso 0.641(12) 1 calc R U P B 1
C62 C 0.2583(5) 0.1190(3) 0.4539(3) 0.056(2) Uani 0.520(9) 1 d D U P A 1
H62 H 0.245123 0.143352 0.477910 0.067 Uiso 0.520(9) 1 calc R U P A 1
C80 C 0.6283(3) 0.7023(3) 0.1587(4) 0.086(2) Uani 0.654(8) 1 d D U P E 1
H80A H 0.654161 0.730533 0.151963 0.130 Uiso 0.654(8) 1 calc R U P E 1
H80B H 0.615606 0.681262 0.121597 0.130 Uiso 0.654(8) 1 calc R U P E 1
H80C H 0.654851 0.683068 0.194543 0.130 Uiso 0.654(8) 1 calc R U P E 1
C81 C 0.5243(4) 0.7488(3) 0.1135(3) 0.086(2) Uani 0.654(8) 1 d D U P E 1
H81A H 0.483260 0.761258 0.118846 0.128 Uiso 0.654(8) 1 calc R U P E 1
H81B H 0.513735 0.725907 0.078142 0.128 Uiso 0.654(8) 1 calc R U P E 1
H81C H 0.549973 0.776702 0.105645 0.128 Uiso 0.654(8) 1 calc R U P E 1
F8 F 0.1909(3) 0.7833(3) 0.0392(3) 0.175(3) Uani 0.604(6) 1 d D U P F 1
C64 C 0.3220(5) 0.0472(3) 0.4490(3) 0.068(2) Uani 0.520(9) 1 d D U P A 1
H64 H 0.352620 0.022373 0.469531 0.082 Uiso 0.520(9) 1 calc R U P A 1
C129 C 0.1631(4) 0.6167(4) 0.0488(3) 0.078(2) Uani 0.641(12) 1 d D U P B 1
H129 H 0.127563 0.638878 0.031039 0.094 Uiso 0.641(12) 1 calc R U P B 1
C65 C 0.2965(5) 0.0478(3) 0.3843(3) 0.058(2) Uani 0.520(9) 1 d D U P A 1
H65 H 0.309579 0.023666 0.360022 0.069 Uiso 0.520(9) 1 calc R U P A 1
C138 C 0.2952(4) 0.7522(4) 0.0971(3) 0.125(3) Uani 0.604(6) 1 d D U P F 1
H138 H 0.293617 0.769114 0.133396 0.150 Uiso 0.604(6) 1 calc R U P F 1
C17A C -0.0156(4) 0.27202(18) 0.3136(4) 0.0638(18) Uani 0.726(10) 1 d D U P D 2
H17D H -0.043200 0.301224 0.312495 0.096 Uiso 0.726(10) 1 calc R U P D 2
H17E H -0.007418 0.268589 0.273564 0.096 Uiso 0.726(10) 1 calc R U P D 2
H17F H 0.026558 0.275893 0.346856 0.096 Uiso 0.726(10) 1 calc R U P D 2
C16A C -0.1189(3) 0.2227(3) 0.2759(3) 0.0705(19) Uani 0.726(10) 1 d D U P D 2
H16D H -0.143117 0.193714 0.283277 0.106 Uiso 0.726(10) 1 calc R U P D 2
H16E H -0.112877 0.219842 0.234884 0.106 Uiso 0.726(10) 1 calc R U P D 2
H16F H -0.143849 0.252840 0.277448 0.106 Uiso 0.726(10) 1 calc R U P D 2
C15A C -0.0605(4) 0.2311(2) 0.3894(2) 0.0532(17) Uani 0.726(10) 1 d D U P D 2
H15D H -0.088597 0.204310 0.395934 0.080 Uiso 0.726(10) 1 calc R U P D 2
H15E H -0.081358 0.263107 0.391387 0.080 Uiso 0.726(10) 1 calc R U P D 2
H15F H -0.017393 0.229655 0.421736 0.080 Uiso 0.726(10) 1 calc R U P D 2
C62A C 0.2996(7) 0.1279(3) 0.4480(3) 0.078(3) Uani 0.480(9) 1 d D U P A 2
H62A H 0.317270 0.157769 0.468805 0.094 Uiso 0.480(9) 1 calc R U P A 2
C61A C 0.2719(6) 0.1272(3) 0.3837(3) 0.070(3) Uani 0.480(9) 1 d D U P A 2
H61A H 0.267521 0.156992 0.360418 0.084 Uiso 0.480(9) 1 calc R U P A 2
C65A C 0.2499(7) 0.0404(3) 0.3868(4) 0.086(3) Uani 0.480(9) 1 d D U P A 2
H65A H 0.230186 0.011109 0.365872 0.104 Uiso 0.480(9) 1 calc R U P A 2
C64A C 0.2785(7) 0.0411(3) 0.4513(4) 0.090(3) Uani 0.480(9) 1 d D U P A 2
H64A H 0.282219 0.011258 0.474399 0.108 Uiso 0.480(9) 1 calc R U P A 2
C60A C 0.2510(8) 0.0834(3) 0.3543(3) 0.065(3) Uani 0.480(9) 1 d D U P A 2
C63A C 0.3012(9) 0.0849(3) 0.4817(3) 0.079(3) Uani 0.480(9) 1 d D U P A 2
H63A H 0.318140 0.085561 0.525799 0.095 Uiso 0.480(9) 1 calc R U P A 2
C81A C 0.5103(5) 0.7643(4) 0.1508(7) 0.083(3) Uani 0.346(8) 1 d D U P E 2
H81D H 0.527931 0.791698 0.132331 0.125 Uiso 0.346(8) 1 calc R U P E 2
H81E H 0.499227 0.776451 0.187078 0.125 Uiso 0.346(8) 1 calc R U P E 2
H81F H 0.470621 0.751087 0.120050 0.125 Uiso 0.346(8) 1 calc R U P E 2
C80A C 0.6012(7) 0.7211(5) 0.1251(5) 0.073(3) Uani 0.346(8) 1 d D U P E 2
H80D H 0.628779 0.691288 0.131638 0.109 Uiso 0.346(8) 1 calc R U P E 2
H80E H 0.629193 0.750594 0.130562 0.109 Uiso 0.346(8) 1 calc R U P E 2
H80F H 0.569759 0.720738 0.082907 0.109 Uiso 0.346(8) 1 calc R U P E 2
C82A C 0.6110(7) 0.7398(6) 0.2355(4) 0.065(3) Uani 0.346(8) 1 d D U P E 2
H82D H 0.644896 0.714583 0.252528 0.097 Uiso 0.346(8) 1 calc R U P E 2
H82E H 0.585691 0.745134 0.264286 0.097 Uiso 0.346(8) 1 calc R U P E 2
H82F H 0.632092 0.770931 0.229859 0.097 Uiso 0.346(8) 1 calc R U P E 2
C226 C 0.2441(10) 0.5502(3) 0.1138(6) 0.093(4) Uani 0.359(12) 1 d D U P B 2
H226 H 0.266419 0.521609 0.134532 0.111 Uiso 0.359(12) 1 calc R U P B 2
C230 C 0.2284(11) 0.6383(4) 0.1132(5) 0.095(4) Uani 0.359(12) 1 d D U P B 2
H230 H 0.237121 0.669210 0.134341 0.114 Uiso 0.359(12) 1 calc R U P B 2
C227 C 0.2068(10) 0.5479(3) 0.0512(6) 0.094(4) Uani 0.359(12) 1 d D U P B 2
H227 H 0.197465 0.516801 0.030696 0.113 Uiso 0.359(12) 1 calc R U P B 2
C225 C 0.2484(12) 0.5944(4) 0.1455(5) 0.088(4) Uani 0.359(12) 1 d D U P B 2
C228 C 0.1833(13) 0.5912(4) 0.0190(6) 0.093(4) Uani 0.359(12) 1 d D U P B 2
H228 H 0.158810 0.589971 -0.024017 0.112 Uiso 0.359(12) 1 calc R U P B 2
C229 C 0.1956(11) 0.6365(3) 0.0496(5) 0.099(4) Uani 0.359(12) 1 d D U P B 2
H229 H 0.181493 0.666330 0.027076 0.119 Uiso 0.359(12) 1 calc R U P B 2
C137 C 0.2467(4) 0.7589(5) 0.0412(3) 0.117(2) Uani 0.604(6) 1 d D U P F 1
C139 C 0.3468(5) 0.7200(5) 0.0990(4) 0.133(3) Uani 0.604(6) 1 d D U P F 1
H139 H 0.378148 0.711118 0.137675 0.160 Uiso 0.604(6) 1 calc R U P F 1
C238 C 0.2698(5) 0.7298(5) -0.0162(4) 0.083(3) Uani 0.396(6) 1 d D U P F 2
H238 H 0.255751 0.737853 -0.059235 0.099 Uiso 0.396(6) 1 calc R U P F 2
C237 C 0.3297(6) 0.7066(5) 0.0108(4) 0.076(3) Uani 0.396(6) 1 d D U P F 2
C242 C 0.3514(5) 0.6948(4) 0.0736(3) 0.065(2) Uani 0.396(6) 1 d D U P F 2
H242 H 0.392591 0.678679 0.091630 0.078 Uiso 0.396(6) 1 calc R U P F 2
F8A F 0.3652(5) 0.6915(4) -0.0252(4) 0.171(4) Uani 0.396(6) 1 d D U P F 2
C241 C 0.3119(5) 0.7069(4) 0.1092(4) 0.083(3) Uani 0.396(6) 1 d D U P F 2
H241 H 0.326399 0.699217 0.152360 0.100 Uiso 0.396(6) 1 calc R U P F 2
C239 C 0.2304(5) 0.7412(5) 0.0205(5) 0.094(3) Uani 0.396(6) 1 d D U P F 2
H239 H 0.188763 0.756714 0.002337 0.113 Uiso 0.396(6) 1 calc R U P F 2
C240 C 0.2517(5) 0.7301(5) 0.0838(5) 0.097(3) Uani 0.396(6) 1 d D U P F 2
H240 H 0.225222 0.738279 0.109101 0.117 Uiso 0.396(6) 1 calc R U P F 2
F7A F 0.1279(8) 0.1914(6) 0.5242(7) 0.119(6) Uani 0.195(6) 1 d D U P C 2
C231 C 0.1756(9) 0.2019(9) 0.4973(7) 0.091(5) Uani 0.195(6) 1 d D U P C 2
C236 C 0.2281(12) 0.2316(14) 0.5300(8) 0.087(5) Uani 0.195(6) 1 d D U P C 2
H236 H 0.237202 0.236811 0.573350 0.104 Uiso 0.195(6) 1 calc R U P C 2
C232 C 0.1530(11) 0.2034(11) 0.4325(6) 0.093(5) Uani 0.195(6) 1 d D U P C 2
H232 H 0.113861 0.186261 0.410089 0.111 Uiso 0.195(6) 1 calc R U P C 2
C233 C 0.1880(14) 0.2299(11) 0.4009(8) 0.093(5) Uani 0.195(6) 1 d D U P C 2
H233 H 0.172638 0.231267 0.356705 0.111 Uiso 0.195(6) 1 calc R U P C 2
C235 C 0.2673(12) 0.2537(12) 0.4985(11) 0.087(5) Uani 0.195(6) 1 d D U P C 2
H235 H 0.308536 0.268053 0.520999 0.104 Uiso 0.195(6) 1 calc R U P C 2
C234 C 0.2455(14) 0.2546(12) 0.4338(11) 0.091(5) Uani 0.195(6) 1 d D U P C 2
H234 H 0.270039 0.272037 0.412023 0.109 Uiso 0.195(6) 1 calc R U P C 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
Ca1 N1 2.300(2) . ?
Ca1 N2 2.305(2) . ?
Ca1 O1 2.3621(18) . ?
Ca1 F2 2.3873(18) . ?
Ca1 F3 2.398(2) . ?
Ca1 F1 2.5082(18) . ?
Ca1 C2 3.211(3) . ?
Ca1 C12 3.213(3) . ?
Ca2 N4 2.301(2) . ?
Ca2 N3 2.303(2) . ?
Ca2 O2 2.3521(19) . ?
Ca2 F5 2.3687(19) . ?
Ca2 F6 2.415(2) . ?
Ca2 F4 2.5286(19) . ?
Ca2 C77 3.210(3) . ?
Ca2 C67 3.216(3) . ?
F1 C48 1.394(3) . ?
O1 C13 1.408(3) . ?
O1 C1 1.409(3) . ?
F2 C54 1.391(4) . ?
F3 C60A 1.338(7) . ?
F3 C60 1.390(6) . ?
F5 C119 1.392(4) . ?
F4 C113 1.389(4) . ?
O2 C78 1.403(3) . ?
O2 C66 1.403(3) . ?
N4 C77 1.375(3) . ?
N4 C101 1.426(3) . ?
F6 C225 1.231(10) . ?
F6 C125 1.423(6) . ?
N2 C12 1.375(3) . ?
N2 C36 1.429(3) . ?
N1 C2 1.375(3) . ?
N1 C24 1.429(3) . ?
N3 C67 1.370(4) . ?
N3 C89 1.424(4) . ?
C13 C8 1.374(4) . ?
C13 C12 1.410(4) . ?
C78 C73 1.375(4) . ?
C78 C77 1.409(4) . ?
C1 C6 1.368(4) . ?
C1 C2 1.410(4) . ?
C2 C3 1.406(4) . ?
C10 C9 1.396(4) . ?
C10 C11 1.398(4) . ?
C10 C14 1.537(4) . ?
C77 C76 1.401(4) . ?
C36 C41 1.409(4) . ?
C36 C37 1.410(4) . ?
C6 C5 1.413(4) . ?
C6 C7 1.527(4) . ?
C12 C11 1.399(4) . ?
C101 C102 1.406(4) . ?
C101 C106 1.418(4) . ?
C5 C4 1.383(4) . ?
C66 C71 1.373(4) . ?
C66 C67 1.417(4) . ?
C76 C75 1.397(4) . ?
C67 C68 1.406(4) . ?
C106 C105 1.397(4) . ?
C106 C107 1.526(4) . ?
C37 C38 1.395(4) . ?
C37 C45 1.512(5) . ?
C9 C8 1.400(4) . ?
C75 C74 1.392(4) . ?
C75 C79 1.535(4) . ?
C8 C7 1.534(4) . ?
C4 C3 1.390(4) . ?
C4 C20 1.538(4) . ?
C48 C49 1.353(4) . ?
C48 C53 1.361(4) . ?
C14 C15A 1.515(4) . ?
C14 C17 1.515(6) . ?
C14 C15 1.521(7) . ?
C14 C16A 1.530(5) . ?
C14 C17A 1.549(5) . ?
C14 C16 1.549(7) . ?
C25 C26 1.396(4) . ?
C25 C24 1.415(4) . ?
C25 C33 1.513(5) . ?
C102 C103 1.402(4) . ?
C102 C110 1.509(5) . ?
C24 C29 1.413(4) . ?
C7 C19 1.539(5) . ?
C7 C18 1.549(5) . ?
C41 C40 1.402(4) . ?
C41 C42 1.515(4) . ?
C54 C59 1.357(5) . ?
C54 C55 1.359(5) . ?
C60 C61 1.352(6) . ?
C60 C65 1.371(6) . ?
C119 C120 1.350(5) . ?
C119 C124 1.370(5) . ?
C71 C70 1.408(4) . ?
C71 C72 1.534(4) . ?
C89 C94 1.417(4) . ?
C89 C90 1.420(4) . ?
C20 C22 1.528(4) . ?
C20 C21 1.529(5) . ?
C20 C23 1.533(5) . ?
C70 C69 1.386(4) . ?
C120 C121 1.382(5) . ?
C69 C68 1.392(4) . ?
C69 C85 1.539(4) . ?
C73 C74 1.391(4) . ?
C73 C72 1.533(4) . ?
C90 C91 1.397(4) . ?
C90 C98 1.513(5) . ?
C38 C39 1.380(5) . ?
C85 C88 1.528(4) . ?
C85 C86 1.530(5) . ?
C85 C87 1.531(5) . ?
C59 C58 1.382(5) . ?
C107 C109 1.508(5) . ?
C107 C108 1.524(5) . ?
C105 C104 1.369(5) . ?
C45 C47 1.529(4) . ?
C45 C46 1.531(5) . ?
C94 C93 1.385(4) . ?
C94 C95 1.525(5) . ?
C29 C28 1.387(4) . ?
C29 C30 1.517(5) . ?
C103 C104 1.372(5) . ?
C110 C112 1.511(5) . ?
C110 C111 1.516(5) . ?
C124 C123 1.387(5) . ?
C40 C39 1.370(5) . ?
C55 C56 1.381(5) . ?
C33 C35 1.516(5) . ?
C33 C34 1.525(4) . ?
C42 C43 1.507(5) . ?
C42 C44 1.535(5) . ?
C79 C82 1.499(5) . ?
C79 C80A 1.509(6) . ?
C79 C81 1.509(5) . ?
C79 C82A 1.551(7) . ?
C79 C81A 1.580(6) . ?
C79 C80 1.585(5) . ?
C95 C97 1.524(5) . ?
C95 C96 1.530(4) . ?
C113 C118 1.348(5) . ?
C113 C114 1.355(5) . ?
C49 C50 1.373(5) . ?
C30 C31 1.516(5) . ?
C30 C32 1.531(5) . ?
C98 C99 1.524(5) . ?
C98 C100 1.526(6) . ?
C121 C122 1.369(5) . ?
C53 C52 1.381(5) . ?
C91 C92 1.369(5) . ?
C93 C92 1.382(5) . ?
C26 C27 1.372(5) . ?
C72 C83 1.530(6) . ?
C72 C84 1.547(6) . ?
C118 C117 1.384(6) . ?
C58 C57 1.371(5) . ?
C125 C130 1.359(5) . ?
C125 C126 1.385(6) . ?
C56 C57 1.380(5) . ?
C28 C27 1.380(5) . ?
C123 C122 1.372(5) . ?
F7 C131 1.337(4) . ?
C131 C132 1.367(5) . ?
C131 C136 1.377(5) . ?
C132 C133 1.378(5) . ?
C136 C135 1.401(5) . ?
C63 C64 1.370(6) . ?
C63 C62 1.376(6) . ?
C51 C50 1.366(5) . ?
C51 C52 1.377(5) . ?
C114 C115 1.379(6) . ?
C117 C116 1.362(6) . ?
C133 C134 1.373(5) . ?
C135 C134 1.380(5) . ?
C116 C115 1.375(6) . ?
C126 C127 1.391(5) . ?
C128 C127 1.380(6) . ?
C128 C129 1.387(6) . ?
C142 C137 1.378(6) . ?
C142 C141 1.395(6) . ?
C61 C62 1.396(6) . ?
C140 C139 1.380(6) . ?
C140 C141 1.397(6) . ?
C130 C129 1.390(5) . ?
F8 C137 1.349(5) . ?
C64 C65 1.393(6) . ?
C138 C137 1.370(6) . ?
C138 C139 1.394(6) . ?
C62A C63A 1.382(6) . ?
C62A C61A 1.390(6) . ?
C61A C60A 1.360(6) . ?
C65A C60A 1.378(6) . ?
C65A C64A 1.394(6) . ?
C64A C63A 1.376(6) . ?
C226 C225 1.378(7) . ?
C226 C227 1.391(7) . ?
C230 C225 1.387(7) . ?
C230 C229 1.390(7) . ?
C227 C228 1.386(7) . ?
C228 C229 1.388(7) . ?
C238 C237 1.382(6) . ?
C238 C239 1.392(6) . ?
C237 F8A 1.338(6) . ?
C237 C242 1.387(6) . ?
C242 C241 1.379(6) . ?
C241 C240 1.380(7) . ?
C239 C240 1.393(7) . ?
F7A C231 1.371(7) . ?
C231 C236 1.386(7) . ?
C231 C232 1.393(7) . ?
C236 C235 1.393(7) . ?
C232 C233 1.386(7) . ?
C233 C234 1.389(7) . ?
C235 C234 1.391(7) . ?

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
N1 Ca1 N2 131.06(8) . . ?
N1 Ca1 O1 68.64(7) . . ?
N2 Ca1 O1 68.96(7) . . ?
N1 Ca1 F2 94.23(8) . . ?
N2 Ca1 F2 134.70(8) . . ?
O1 Ca1 F2 145.65(7) . . ?
N1 Ca1 F3 103.37(8) . . ?
N2 Ca1 F3 92.92(8) . . ?
O1 Ca1 F3 80.90(7) . . ?
F2 Ca1 F3 74.28(7) . . ?
N1 Ca1 F1 112.62(7) . . ?
N2 Ca1 F1 91.32(7) . . ?
O1 Ca1 F1 147.50(7) . . ?
F2 Ca1 F1 66.05(6) . . ?
F3 Ca1 F1 127.24(7) . . ?
N1 Ca1 C2 21.84(7) . . ?
N2 Ca1 C2 110.55(7) . . ?
O1 Ca1 C2 47.12(6) . . ?
F2 Ca1 C2 114.38(7) . . ?
F3 Ca1 C2 99.93(7) . . ?
F1 Ca1 C2 127.18(7) . . ?
N1 Ca1 C12 112.72(7) . . ?
N2 Ca1 C12 21.87(7) . . ?
O1 Ca1 C12 47.23(6) . . ?
F2 Ca1 C12 150.09(7) . . ?
F3 Ca1 C12 86.58(7) . . ?
F1 Ca1 C12 111.70(7) . . ?
C2 Ca1 C12 91.10(7) . . ?
N4 Ca2 N3 131.61(8) . . ?
N4 Ca2 O2 68.64(7) . . ?
N3 Ca2 O2 68.45(7) . . ?
N4 Ca2 F5 130.64(8) . . ?
N3 Ca2 F5 97.75(8) . . ?
O2 Ca2 F5 148.86(8) . . ?
N4 Ca2 F6 93.50(8) . . ?
N3 Ca2 F6 100.43(9) . . ?
O2 Ca2 F6 80.42(8) . . ?
F5 Ca2 F6 74.71(8) . . ?
N4 Ca2 F4 91.94(7) . . ?
N3 Ca2 F4 110.68(8) . . ?
O2 Ca2 F4 144.24(8) . . ?
F5 Ca2 F4 66.17(7) . . ?
F6 Ca2 F4 132.26(8) . . ?
N4 Ca2 C77 21.87(7) . . ?
N3 Ca2 C77 113.05(8) . . ?
O2 Ca2 C77 46.99(7) . . ?
F5 Ca2 C77 146.37(8) . . ?
F6 Ca2 C77 86.32(8) . . ?
F4 Ca2 C77 111.88(7) . . ?
N4 Ca2 C67 111.32(8) . . ?
N3 Ca2 C67 21.63(8) . . ?
O2 Ca2 C67 46.97(7) . . ?
F5 Ca2 C67 117.51(8) . . ?
F6 Ca2 C67 96.51(8) . . ?
F4 Ca2 C67 125.06(7) . . ?
C77 Ca2 C67 91.67(7) . . ?
C48 F1 Ca1 139.76(18) . . ?
C13 O1 C1 116.8(2) . . ?
C13 O1 Ca1 118.55(14) . . ?
C1 O1 Ca1 118.77(14) . . ?
C54 F2 Ca1 147.39(17) . . ?
C60A F3 Ca1 136.2(6) . . ?
C60 F3 Ca1 136.7(4) . . ?
C119 F5 Ca2 145.73(17) . . ?
C113 F4 Ca2 138.42(19) . . ?
C78 O2 C66 117.7(2) . . ?
C78 O2 Ca2 119.24(15) . . ?
C66 O2 Ca2 119.65(16) . . ?
C77 N4 C101 116.1(2) . . ?
C77 N4 Ca2 119.56(17) . . ?
C101 N4 Ca2 124.19(16) . . ?
C225 F6 Ca2 150.0(10) . . ?
C125 F6 Ca2 140.6(3) . . ?
C12 N2 C36 115.9(2) . . ?
C12 N2 Ca1 119.51(17) . . ?
C36 N2 Ca1 124.54(16) . . ?
C2 N1 C24 117.4(2) . . ?
C2 N1 Ca1 119.67(17) . . ?
C24 N1 Ca1 122.75(17) . . ?
C67 N3 C89 117.0(2) . . ?
C67 N3 Ca2 120.08(17) . . ?
C89 N3 Ca2 122.82(17) . . ?
C8 C13 O1 121.5(2) . . ?
C8 C13 C12 124.2(2) . . ?
O1 C13 C12 114.2(2) . . ?
C73 C78 O2 122.0(2) . . ?
C73 C78 C77 124.2(3) . . ?
O2 C78 C77 113.6(2) . . ?
C6 C1 O1 121.5(2) . . ?
C6 C1 C2 124.8(2) . . ?
O1 C1 C2 113.7(2) . . ?
N1 C2 C3 126.7(2) . . ?
N1 C2 C1 118.3(2) . . ?
C3 C2 C1 115.0(2) . . ?
N1 C2 Ca1 38.49(12) . . ?
C3 C2 Ca1 162.71(19) . . ?
C1 C2 Ca1 80.26(15) . . ?
C9 C10 C11 118.0(2) . . ?
C9 C10 C14 121.7(2) . . ?
C11 C10 C14 120.2(2) . . ?
N4 C77 C76 126.4(2) . . ?
N4 C77 C78 118.3(2) . . ?
C76 C77 C78 115.3(2) . . ?
N4 C77 Ca2 38.57(12) . . ?
C76 C77 Ca2 164.28(19) . . ?
C78 C77 Ca2 80.03(16) . . ?
C41 C36 C37 120.2(3) . . ?
C41 C36 N2 120.2(3) . . ?
C37 C36 N2 119.6(3) . . ?
C1 C6 C5 117.1(2) . . ?
C1 C6 C7 120.4(2) . . ?
C5 C6 C7 122.4(2) . . ?
N2 C12 C11 126.0(2) . . ?
N2 C12 C13 118.4(2) . . ?
C11 C12 C13 115.6(2) . . ?
N2 C12 Ca1 38.62(12) . . ?
C11 C12 Ca1 164.16(18) . . ?
C13 C12 Ca1 80.01(15) . . ?
C102 C101 C106 120.1(3) . . ?
C102 C101 N4 119.7(3) . . ?
C106 C101 N4 120.1(3) . . ?
C10 C11 C12 122.8(2) . . ?
C4 C5 C6 121.2(2) . . ?
C71 C66 O2 121.9(2) . . ?
C71 C66 C67 124.8(3) . . ?
O2 C66 C67 113.4(2) . . ?
C75 C76 C77 122.6(3) . . ?
N3 C67 C68 127.3(3) . . ?
N3 C67 C66 118.0(2) . . ?
C68 C67 C66 114.7(3) . . ?
N3 C67 Ca2 38.29(12) . . ?
C68 C67 Ca2 164.2(2) . . ?
C66 C67 Ca2 79.98(16) . . ?
C105 C106 C101 118.8(3) . . ?
C105 C106 C107 120.1(3) . . ?
C101 C106 C107 121.1(2) . . ?
C38 C37 C36 118.8(3) . . ?
C38 C37 C45 120.2(3) . . ?
C36 C37 C45 121.0(3) . . ?
C10 C9 C8 121.9(2) . . ?
C74 C75 C76 118.6(3) . . ?
C74 C75 C79 120.0(2) . . ?
C76 C75 C79 121.4(3) . . ?
C13 C8 C9 117.3(2) . . ?
C13 C8 C7 120.2(2) . . ?
C9 C8 C7 122.5(2) . . ?
C5 C4 C3 119.1(3) . . ?
C5 C4 C20 122.0(2) . . ?
C3 C4 C20 118.8(2) . . ?
C49 C48 C53 124.1(3) . . ?
C49 C48 F1 117.7(3) . . ?
C53 C48 F1 118.2(3) . . ?
C17 C14 C15 111.2(6) . . ?
C15A C14 C16A 109.6(4) . . ?
C15A C14 C10 113.0(3) . . ?
C17 C14 C10 115.2(6) . . ?
C15 C14 C10 109.0(7) . . ?
C16A C14 C10 108.7(3) . . ?
C15A C14 C17A 107.7(3) . . ?
C16A C14 C17A 107.7(3) . . ?
C10 C14 C17A 110.0(3) . . ?
C17 C14 C16 108.6(5) . . ?
C15 C14 C16 108.5(6) . . ?
C10 C14 C16 103.9(6) . . ?
C26 C25 C24 118.7(3) . . ?
C26 C25 C33 120.4(3) . . ?
C24 C25 C33 120.8(3) . . ?
C103 C102 C101 118.3(3) . . ?
C103 C102 C110 120.4(3) . . ?
C101 C102 C110 121.2(3) . . ?
C29 C24 C25 119.7(3) . . ?
C29 C24 N1 121.5(3) . . ?
C25 C24 N1 118.7(3) . . ?
C6 C7 C8 109.3(2) . . ?
C6 C7 C19 111.0(3) . . ?
C8 C7 C19 110.0(3) . . ?
C6 C7 C18 108.1(3) . . ?
C8 C7 C18 108.6(3) . . ?
C19 C7 C18 109.9(3) . . ?
C40 C41 C36 118.4(3) . . ?
C40 C41 C42 120.2(3) . . ?
C36 C41 C42 121.4(3) . . ?
C59 C54 C55 125.0(3) . . ?
C59 C54 F2 117.4(3) . . ?
C55 C54 F2 117.5(3) . . ?
C61 C60 C65 123.2(5) . . ?
C61 C60 F3 119.5(5) . . ?
C65 C60 F3 117.3(5) . . ?
C120 C119 C124 125.2(3) . . ?
C120 C119 F5 117.5(3) . . ?
C124 C119 F5 117.3(3) . . ?
C66 C71 C70 117.3(3) . . ?
C66 C71 C72 120.8(3) . . ?
C70 C71 C72 121.9(3) . . ?
C94 C89 C90 119.2(3) . . ?
C94 C89 N3 121.5(3) . . ?
C90 C89 N3 119.1(3) . . ?
C22 C20 C21 108.5(3) . . ?
C22 C20 C23 107.3(3) . . ?
C21 C20 C23 109.0(3) . . ?
C22 C20 C4 112.4(2) . . ?
C21 C20 C4 111.3(3) . . ?
C23 C20 C4 108.2(3) . . ?
C69 C70 C71 121.1(3) . . ?
C119 C120 C121 117.0(3) . . ?
C70 C69 C68 119.2(3) . . ?
C70 C69 C85 122.1(3) . . ?
C68 C69 C85 118.6(3) . . ?
C4 C3 C2 122.6(3) . . ?
C78 C73 C74 117.7(3) . . ?
C78 C73 C72 120.7(3) . . ?
C74 C73 C72 121.6(3) . . ?
C91 C90 C89 118.8(3) . . ?
C91 C90 C98 120.6(3) . . ?
C89 C90 C98 120.5(3) . . ?
C39 C38 C37 121.2(3) . . ?
C88 C85 C86 108.3(3) . . ?
C88 C85 C87 109.1(3) . . ?
C86 C85 C87 108.4(3) . . ?
C88 C85 C69 111.6(3) . . ?
C86 C85 C69 107.8(3) . . ?
C87 C85 C69 111.7(3) . . ?
C54 C59 C58 116.8(3) . . ?
C109 C107 C108 110.6(3) . . ?
C109 C107 C106 111.3(3) . . ?
C108 C107 C106 112.2(3) . . ?
C104 C105 C106 121.0(3) . . ?
C37 C45 C47 113.7(3) . . ?
C37 C45 C46 111.2(3) . . ?
C47 C45 C46 109.9(3) . . ?
C69 C68 C67 122.7(3) . . ?
C73 C74 C75 121.4(3) . . ?
C93 C94 C89 119.1(3) . . ?
C93 C94 C95 119.1(3) . . ?
C89 C94 C95 121.8(3) . . ?
C28 C29 C24 118.7(3) . . ?
C28 C29 C30 119.1(3) . . ?
C24 C29 C30 122.2(3) . . ?
C104 C103 C102 121.5(3) . . ?
C102 C110 C112 114.0(3) . . ?
C102 C110 C111 111.7(3) . . ?
C112 C110 C111 111.1(4) . . ?
C119 C124 C123 116.6(4) . . ?
C105 C104 C103 120.3(3) . . ?
C39 C40 C41 121.4(3) . . ?
C54 C55 C56 117.2(3) . . ?
C25 C33 C35 110.4(3) . . ?
C25 C33 C34 114.6(3) . . ?
C35 C33 C34 109.1(3) . . ?
C43 C42 C41 112.6(3) . . ?
C43 C42 C44 110.1(3) . . ?
C41 C42 C44 112.7(3) . . ?
C82 C79 C81 113.0(4) . . ?
C82 C79 C75 114.6(4) . . ?
C80A C79 C75 119.6(5) . . ?
C81 C79 C75 108.9(3) . . ?
C80A C79 C82A 109.1(6) . . ?
C75 C79 C82A 110.3(6) . . ?
C80A C79 C81A 107.1(5) . . ?
C75 C79 C81A 104.9(5) . . ?
C82A C79 C81A 104.6(5) . . ?
C82 C79 C80 107.3(4) . . ?
C81 C79 C80 106.2(4) . . ?
C75 C79 C80 106.3(4) . . ?
C97 C95 C94 112.0(3) . . ?
C97 C95 C96 110.2(3) . . ?
C94 C95 C96 112.0(3) . . ?
C118 C113 C114 124.1(4) . . ?
C118 C113 F4 118.0(3) . . ?
C114 C113 F4 117.9(3) . . ?
C48 C49 C50 117.5(3) . . ?
C31 C30 C29 112.1(3) . . ?
C31 C30 C32 108.3(3) . . ?
C29 C30 C32 111.7(3) . . ?
C90 C98 C99 114.9(3) . . ?
C90 C98 C100 110.0(3) . . ?
C99 C98 C100 109.0(3) . . ?
C122 C121 C120 120.3(4) . . ?
C40 C39 C38 119.9(3) . . ?
C48 C53 C52 117.3(3) . . ?
C92 C91 C90 121.6(3) . . ?
C92 C93 C94 121.5(3) . . ?
C91 C92 C93 119.7(3) . . ?
C27 C26 C25 121.4(4) . . ?
C83 C72 C71 109.4(3) . . ?
C83 C72 C73 108.0(3) . . ?
C71 C72 C73 109.9(2) . . ?
C83 C72 C84 109.1(4) . . ?
C71 C72 C84 110.4(3) . . ?
C73 C72 C84 109.8(3) . . ?
C113 C118 C117 117.4(4) . . ?
C57 C58 C59 120.7(4) . . ?
C130 C125 C126 122.4(4) . . ?
C130 C125 F6 114.7(5) . . ?
C126 C125 F6 122.8(4) . . ?
C57 C56 C55 120.1(4) . . ?
C27 C28 C29 121.8(4) . . ?
C122 C123 C124 120.0(4) . . ?
C121 C122 C123 120.9(4) . . ?
C26 C27 C28 119.6(3) . . ?
F7 C131 C132 119.0(4) . . ?
F7 C131 C136 118.0(4) . . ?
C132 C131 C136 123.0(4) . . ?
C131 C132 C133 119.2(4) . . ?
C131 C136 C135 117.4(4) . . ?
C58 C57 C56 120.3(4) . . ?
C64 C63 C62 120.9(5) . . ?
C50 C51 C52 119.7(3) . . ?
C51 C52 C53 120.4(4) . . ?
C51 C50 C49 120.9(4) . . ?
C113 C114 C115 117.5(4) . . ?
C116 C117 C118 120.7(4) . . ?
C134 C133 C132 119.3(4) . . ?
C134 C135 C136 119.6(4) . . ?
C117 C116 C115 119.7(4) . . ?
C125 C126 C127 119.0(4) . . ?
C127 C128 C129 121.4(4) . . ?
C116 C115 C114 120.4(4) . . ?
C133 C134 C135 121.5(4) . . ?
C128 C127 C126 118.8(5) . . ?
C137 C142 C141 117.8(5) . . ?
C60 C61 C62 118.3(4) . . ?
C139 C140 C141 121.1(5) . . ?
C142 C141 C140 118.2(5) . . ?
C125 C130 C129 118.8(4) . . ?
C63 C62 C61 119.7(4) . . ?
C63 C64 C65 119.6(5) . . ?
C128 C129 C130 119.4(4) . . ?
C60 C65 C64 118.3(4) . . ?
C137 C138 C139 118.1(5) . . ?
C63A C62A C61A 119.7(5) . . ?
C60A C61A C62A 119.4(5) . . ?
C60A C65A C64A 118.3(5) . . ?
C63A C64A C65A 120.2(5) . . ?
F3 C60A C61A 117.6(6) . . ?
F3 C60A C65A 120.4(6) . . ?
C61A C60A C65A 121.8(5) . . ?
C64A C63A C62A 120.1(5) . . ?
C225 C226 C227 119.4(6) . . ?
C225 C230 C229 119.1(5) . . ?
C228 C227 C226 119.7(5) . . ?
F6 C225 C226 113.0(9) . . ?
F6 C225 C230 125.7(9) . . ?
C226 C225 C230 120.4(6) . . ?
C227 C228 C229 119.9(6) . . ?
C228 C229 C230 120.2(6) . . ?
F8 C137 C138 119.8(5) . . ?
F8 C137 C142 117.0(5) . . ?
C138 C137 C142 123.2(5) . . ?
C140 C139 C138 119.0(5) . . ?
C237 C238 C239 119.2(5) . . ?
F8A C237 C238 119.4(6) . . ?
F8A C237 C242 119.0(6) . . ?
C238 C237 C242 121.4(5) . . ?
C241 C242 C237 118.5(5) . . ?
C242 C241 C240 121.6(5) . . ?
C238 C239 C240 120.2(5) . . ?
C241 C240 C239 119.2(5) . . ?
F7A C231 C236 118.1(9) . . ?
F7A C231 C232 114.5(8) . . ?
C236 C231 C232 120.0(7) . . ?
C231 C236 C235 119.3(7) . . ?
C233 C232 C231 119.6(6) . . ?
C232 C233 C234 120.0(6) . . ?
C234 C235 C236 119.4(6) . . ?
C233 C234 C235 120.2(6) . . ?

_refine_diff_density_max         0.547
_refine_diff_density_min         -0.578
_refine_diff_density_rms         0.057

