#------------------------------------------------------------------------------
#$Date: 2015-09-02 10:28:22 +0200 (Wed 02 de Sep de 2015) $
#$Revision: 153892 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/77/7117732.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7117732
loop_
_publ_author_name
'Sk Asif Ikbal'
'Avinash Dhamija'
'Sankar Prasad Rath'
_publ_section_title
;
 Metal-coordination-driven mixed ligand binding in supramolecular
 bisporphyrin tweezers
;
_journal_name_full               Chem.Commun.
_journal_page_first              14107
_journal_paper_doi               10.1039/C5cc04882F
_journal_volume                  51
_journal_year                    2015
_chemical_formula_sum            'C177 H219 Cl3 Mg4 N26'
_chemical_formula_weight         2914.36
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2015-06-10 deposited with the CCDC.
2015-07-22 downloaded from the CCDC.
;
_cell_angle_alpha                96.237(5)
_cell_angle_beta                 97.714(5)
_cell_angle_gamma                105.938(5)
_cell_formula_units_Z            1
_cell_length_a                   13.848(5)
_cell_length_b                   16.029(5)
_cell_length_c                   19.255(5)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.5
_cell_measurement_theta_min      2.5
_cell_volume                     4025(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXL 5.1, XP (Sheldrick, 1994)'
_computing_publication_material  SHELXS-97
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean \w
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  graphite
_diffrn_measurement_method       'Bruker SMART APEX'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0435
_diffrn_reflns_av_unetI/netI     0.0846
_diffrn_reflns_laue_measured_fraction_full 0.987
_diffrn_reflns_laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            26560
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.038
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.134
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.975
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.05 (Sheldrick, 2002)'
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_description       block
_exptl_crystal_F_000             1562
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.533
_refine_diff_density_min         -0.910
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     986
_refine_ls_number_reflns         14007
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.1418
_refine_ls_R_factor_gt           0.0914
_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)+(0.1440P)²+6.8498P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2430
_refine_ls_wR_factor_ref         0.2761
_reflns_Friedel_coverage         0.000
_reflns_friedel_fraction_full    .
_reflns_friedel_fraction_max     .
_reflns_number_gt                8837
_reflns_number_total             14007
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5cc04882f2.cif
_cod_data_source_block           12octb
_cod_database_code               7117732
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.971
_shelx_estimated_absorpt_t_max   0.987
_shelxl_version_number           2014-3
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.24398(13) 0.08151(11) 0.62234(9) 0.0338(4) Uani 1 1 d . . . . .
Mg2 Mg 0.32518(16) 0.23494(13) 0.95798(10) 0.0466(5) Uani 1 1 d . . . . .
N1 N 0.1973(3) 0.1918(2) 0.60842(17) 0.0143(7) Uani 1 1 d . . . . .
C1S C 0.0510(5) 0.1523(4) 0.7791(3) 0.0514(16) Uani 1 1 d . . . . .
H1C H 0.0806 0.2135 0.7730 0.042(15) Uiso 1 1 calc R . . . .
H1B H 0.0450 0.1136 0.7347 0.056(17) Uiso 1 1 calc R . . . .
H1A H 0.0950 0.1373 0.8169 0.055(17) Uiso 1 1 calc R . . . .
C2S C -0.0477(6) 0.1415(4) 0.7977(3) 0.0485(15) Uani 1 1 d . . . . .
N1S N -0.1265(5) 0.1314(4) 0.8112(3) 0.0766(19) Uani 1 1 d . . . . .
N2 N 0.0944(3) -0.0013(2) 0.59398(17) 0.0160(7) Uani 1 1 d . . . . .
N3 N 0.2869(3) -0.0332(2) 0.60511(18) 0.0169(8) Uani 1 1 d . . . . .
N4 N 0.3898(3) 0.1600(2) 0.62117(17) 0.0145(7) Uani 1 1 d . . . . .
N5 N 0.2660(3) 0.3318(2) 0.92009(19) 0.0263(9) Uani 1 1 d . . . . .
N6 N 0.1933(3) 0.1847(2) 1.00029(19) 0.0302(10) Uani 1 1 d . . . . .
N7 N 0.3911(4) 0.1629(2) 1.02190(19) 0.0319(10) Uani 1 1 d . . . . .
N8 N 0.4651(3) 0.3140(2) 0.94612(19) 0.0286(9) Uani 1 1 d . . . . .
N9 N 0.4342(3) 0.4460(2) 0.74085(17) 0.0188(8) Uani 1 1 d . . . . .
H9A H 0.4118 0.3924 0.7507 0.023 Uiso 1 1 calc R U . . .
N10 N 0.2557(3) 0.0782(3) 0.7387(2) 0.0368(10) Uani 1 1 d . . . . .
N11 N 0.2909(3) 0.1339(3) 0.8630(2) 0.0333(10) Uani 1 1 d . . . . .
N12 N 0.3641(5) 0.2156(3) 0.7830(3) 0.0718(19) Uani 1 1 d . . . . .
H12A H 0.3914 0.2596 0.8179 0.086 Uiso 1 1 calc R U . . .
H12B H 0.3754 0.2218 0.7397 0.086 Uiso 1 1 calc R U . . .
C1 C 0.2543(3) 0.2780(2) 0.6111(2) 0.0141(9) Uani 1 1 d . . . . .
C2 C 0.1847(3) 0.3329(3) 0.6063(2) 0.0155(9) Uani 1 1 d . . . . .
C3 C 0.0890(3) 0.2781(3) 0.5997(2) 0.0175(9) Uani 1 1 d . . . . .
C4 C 0.0969(3) 0.1896(3) 0.6003(2) 0.0154(9) Uani 1 1 d . . . . .
C5 C 0.0126(3) 0.1152(3) 0.5911(2) 0.0156(9) Uani 1 1 d . . . . .
H5A H -0.0520 0.1259 0.5862 0.019 Uiso 1 1 calc R U . . .
C6 C 0.0102(3) 0.0278(3) 0.5882(2) 0.0152(9) Uani 1 1 d . . . . .
C7 C -0.0821(3) -0.0461(3) 0.5785(2) 0.0182(9) Uani 1 1 d . . . . .
C8 C -0.0506(3) -0.1198(3) 0.5785(2) 0.0176(9) Uani 1 1 d . . . . .
C9 C 0.0598(3) -0.0906(3) 0.5873(2) 0.0178(9) Uani 1 1 d . . . . .
C10 C 0.1226(3) -0.1450(3) 0.5881(2) 0.0199(9) Uani 1 1 d . . . . .
H10A H 0.0899 -0.2064 0.5822 0.024 Uiso 1 1 calc R U . . .
C11 C 0.2294(3) -0.1185(3) 0.5967(2) 0.0181(9) Uani 1 1 d . . . . .
C12 C 0.2943(3) -0.1760(3) 0.6010(2) 0.0184(9) Uani 1 1 d . . . . .
C13 C 0.3913(3) -0.1232(3) 0.6133(2) 0.0168(9) Uani 1 1 d . . . . .
C14 C 0.3862(3) -0.0340(3) 0.6155(2) 0.0160(9) Uani 1 1 d . . . . .
C15 C 0.4697(3) 0.0405(3) 0.6272(2) 0.0164(9) Uani 1 1 d . . . . .
H15A H 0.5343 0.0299 0.6342 0.020 Uiso 1 1 calc R U . . .
C16 C 0.4727(3) 0.1294(3) 0.6302(2) 0.0141(9) Uani 1 1 d . . . . .
C17 C 0.5651(3) 0.2003(3) 0.6428(2) 0.0160(9) Uani 1 1 d . . . . .
C18 C 0.5385(3) 0.2764(3) 0.6401(2) 0.0153(9) Uani 1 1 d . . . . .
C19 C 0.4264(3) 0.2505(3) 0.62519(19) 0.0130(8) Uani 1 1 d . . . . .
C20 C 0.3621(3) 0.3052(2) 0.61701(19) 0.0126(8) Uani 1 1 d . . . . .
C21 C 0.2035(3) 0.4303(3) 0.6065(2) 0.0198(9) Uani 1 1 d . . . . .
H21A H 0.2726 0.4616 0.6332 0.024 Uiso 1 1 calc R U . . .
H21B H 0.1539 0.4498 0.6318 0.024 Uiso 1 1 calc R U . . .
C22 C 0.1946(4) 0.4562(3) 0.5328(2) 0.0292(11) Uani 1 1 d . . . . .
H22A H 0.2100 0.5201 0.5368 0.044 Uiso 1 1 calc R U . . .
H22B H 0.1251 0.4284 0.5070 0.044 Uiso 1 1 calc R U . . .
H22C H 0.2429 0.4367 0.5072 0.044 Uiso 1 1 calc R U . . .
C23 C -0.0095(3) 0.3013(3) 0.5930(2) 0.0210(10) Uani 1 1 d . . . . .
H23A H -0.0628 0.2542 0.5602 0.025 Uiso 1 1 calc R U . . .
H23B H -0.0006 0.3562 0.5722 0.025 Uiso 1 1 calc R U . . .
C24 C -0.0451(4) 0.3138(3) 0.6642(3) 0.0333(12) Uani 1 1 d . . . . .
H24A H -0.1084 0.3303 0.6572 0.050 Uiso 1 1 calc R U . . .
H24B H 0.0075 0.3602 0.6970 0.050 Uiso 1 1 calc R U . . .
H24C H -0.0572 0.2588 0.6840 0.050 Uiso 1 1 calc R U . . .
C25 C -0.1887(3) -0.0398(3) 0.5698(2) 0.0208(9) Uani 1 1 d . . . . .
H25A H -0.2353 -0.0949 0.5415 0.025 Uiso 1 1 calc R U . . .
H25B H -0.1927 0.0088 0.5430 0.025 Uiso 1 1 calc R U . . .
C26 C -0.2244(4) -0.0239(3) 0.6407(2) 0.0293(11) Uani 1 1 d . . . . .
H26A H -0.2949 -0.0215 0.6319 0.044 Uiso 1 1 calc R U . . .
H26B H -0.1803 0.0318 0.6681 0.044 Uiso 1 1 calc R U . . .
H26C H -0.2209 -0.0720 0.6675 0.044 Uiso 1 1 calc R U . . .
C27 C -0.1147(3) -0.2128(3) 0.5738(2) 0.0215(10) Uani 1 1 d . . . . .
H27A H -0.0859 -0.2517 0.5448 0.026 Uiso 1 1 calc R U . . .
H27B H -0.1843 -0.2189 0.5491 0.026 Uiso 1 1 calc R U . . .
C28 C -0.1215(4) -0.2427(3) 0.6450(3) 0.0393(13) Uani 1 1 d . . . . .
H28A H -0.1594 -0.3052 0.6382 0.059 Uiso 1 1 calc R U . . .
H28B H -0.1568 -0.2087 0.6721 0.059 Uiso 1 1 calc R U . . .
H28C H -0.0527 -0.2336 0.6710 0.059 Uiso 1 1 calc R U . . .
C29 C 0.2579(3) -0.2748(3) 0.5955(2) 0.0231(10) Uani 1 1 d . . . . .
H29A H 0.3079 -0.2999 0.5756 0.028 Uiso 1 1 calc R U . . .
H29B H 0.1922 -0.2975 0.5623 0.028 Uiso 1 1 calc R U . . .
C30 C 0.2438(5) -0.3052(3) 0.6664(3) 0.0448(14) Uani 1 1 d . . . . .
H30A H 0.2175 -0.3694 0.6595 0.067 Uiso 1 1 calc R U . . .
H30B H 0.1953 -0.2797 0.6869 0.067 Uiso 1 1 calc R U . . .
H30C H 0.3095 -0.2862 0.6986 0.067 Uiso 1 1 calc R U . . .
C31 C 0.4878(3) -0.1501(3) 0.6215(2) 0.0182(9) Uani 1 1 d . . . . .
H31A H 0.4759 -0.2042 0.6436 0.022 Uiso 1 1 calc R U . . .
H31B H 0.5420 -0.1034 0.6541 0.022 Uiso 1 1 calc R U . . .
C32 C 0.5246(4) -0.1667(3) 0.5517(2) 0.0277(11) Uani 1 1 d . . . . .
H32A H 0.5850 -0.1871 0.5601 0.042 Uiso 1 1 calc R U . . .
H32B H 0.5419 -0.1121 0.5314 0.042 Uiso 1 1 calc R U . . .
H32C H 0.4705 -0.2115 0.5185 0.042 Uiso 1 1 calc R U . . .
C33 C 0.6698(3) 0.1898(3) 0.6536(2) 0.0183(9) Uani 1 1 d . . . . .
H33A H 0.6720 0.1462 0.6861 0.022 Uiso 1 1 calc R U . . .
H33B H 0.7188 0.2465 0.6771 0.022 Uiso 1 1 calc R U . . .
C34 C 0.7044(3) 0.1605(3) 0.5852(2) 0.0248(10) Uani 1 1 d . . . . .
H34A H 0.7720 0.1524 0.5967 0.037 Uiso 1 1 calc R U . . .
H34B H 0.7075 0.2053 0.5542 0.037 Uiso 1 1 calc R U . . .
H34C H 0.6557 0.1049 0.5611 0.037 Uiso 1 1 calc R U . . .
C35 C 0.6165(3) 0.3651(3) 0.6532(2) 0.0201(9) Uani 1 1 d . . . . .
H35A H 0.6715 0.3661 0.6922 0.024 Uiso 1 1 calc R U . . .
H35B H 0.5840 0.4100 0.6689 0.024 Uiso 1 1 calc R U . . .
C36 C 0.6638(4) 0.3895(3) 0.5876(3) 0.0290(11) Uani 1 1 d . . . . .
H36A H 0.7142 0.4476 0.5995 0.043 Uiso 1 1 calc R U . . .
H36B H 0.6102 0.3904 0.5492 0.043 Uiso 1 1 calc R U . . .
H36C H 0.6973 0.3459 0.5722 0.043 Uiso 1 1 calc R U . . .
C37 C 0.4122(3) 0.3995(3) 0.6085(2) 0.0162(9) Uani 1 1 d . . . . .
H37A H 0.4740 0.4012 0.5875 0.019 Uiso 1 1 calc R U . . .
H37B H 0.3649 0.4173 0.5740 0.019 Uiso 1 1 calc R U . . .
C38 C 0.4425(3) 0.4667(3) 0.6739(2) 0.0160(9) Uani 1 1 d . . . . .
C39 C 0.4802(3) 0.5568(3) 0.6806(2) 0.0189(9) Uani 1 1 d . . . . .
C40 C 0.4967(4) 0.6069(3) 0.6195(2) 0.0254(10) Uani 1 1 d . . . . .
H40A H 0.4980 0.6682 0.6348 0.030 Uiso 1 1 calc R U . . .
H40B H 0.4379 0.5809 0.5806 0.030 Uiso 1 1 calc R U . . .
C41 C 0.5937(4) 0.6081(4) 0.5907(3) 0.0411(13) Uani 1 1 d . . . . .
H41A H 0.6032 0.6484 0.5557 0.062 Uiso 1 1 calc R U . . .
H41B H 0.5886 0.5489 0.5681 0.062 Uiso 1 1 calc R U . . .
H41C H 0.6520 0.6278 0.6297 0.062 Uiso 1 1 calc R U . . .
C42 C 0.4950(3) 0.5914(3) 0.7539(2) 0.0210(10) Uani 1 1 d . . . . .
C43 C 0.5351(4) 0.6865(3) 0.7868(2) 0.0285(11) Uani 1 1 d . . . . .
H43A H 0.5160 0.6929 0.8344 0.034 Uiso 1 1 calc R U . . .
H43B H 0.5019 0.7213 0.7575 0.034 Uiso 1 1 calc R U . . .
C44 C 0.6495(5) 0.7238(4) 0.7940(3) 0.0515(16) Uani 1 1 d . . . . .
H44A H 0.6698 0.7867 0.8124 0.077 Uiso 1 1 calc R U . . .
H44B H 0.6696 0.7152 0.7475 0.077 Uiso 1 1 calc R U . . .
H44C H 0.6832 0.6937 0.8268 0.077 Uiso 1 1 calc R U . . .
C45 C 0.4661(3) 0.5215(3) 0.7903(2) 0.0218(10) Uani 1 1 d . . . . .
C46 C 0.4619(4) 0.5207(3) 0.8669(2) 0.0253(10) Uani 1 1 d . . . . .
H46A H 0.4206 0.5591 0.8812 0.030 Uiso 1 1 calc R U . . .
H46B H 0.5320 0.5473 0.8938 0.030 Uiso 1 1 calc R U . . .
C51 C 0.3131(4) 0.4028(3) 0.8892(2) 0.0266(11) Uani 1 1 d . . . . .
C52 C 0.2343(4) 0.4404(3) 0.8591(2) 0.0291(11) Uani 1 1 d . . . . .
C53 C 0.1438(4) 0.3927(3) 0.8749(2) 0.0283(11) Uani 1 1 d . . . . .
C54 C 0.1660(4) 0.3265(3) 0.9144(2) 0.0276(11) Uani 1 1 d . . . . .
C55 C 0.0925(4) 0.2692(3) 0.9443(2) 0.0310(11) Uani 1 1 d . . . . .
H55A H 0.0255 0.2745 0.9351 0.037 Uiso 1 1 calc R U . . .
C56 C 0.1048(4) 0.2059(3) 0.9856(2) 0.0304(12) Uani 1 1 d . . . . .
C57 C 0.0259(4) 0.1545(3) 1.0201(2) 0.0328(12) Uani 1 1 d . . . . .
C58 C 0.0705(4) 0.1016(3) 1.0559(2) 0.0368(13) Uani 1 1 d . . . . .
C59 C 0.1742(4) 0.1199(3) 1.0421(2) 0.0309(12) Uani 1 1 d . . . . .
C60 C 0.2442(5) 0.0771(3) 1.0661(2) 0.0364(13) Uani 1 1 d . . . . .
H60A H 0.2204 0.0301 1.0915 0.044 Uiso 1 1 calc R U . . .
C61 C 0.3447(4) 0.0961(3) 1.0567(2) 0.0325(12) Uani 1 1 d . . . . .
C62 C 0.4184(5) 0.0535(3) 1.0835(2) 0.0390(14) Uani 1 1 d . . . . .
C63 C 0.5094(5) 0.0952(3) 1.0658(3) 0.0387(13) Uani 1 1 d . . . . .
C64 C 0.4897(4) 0.1640(3) 1.0259(2) 0.0336(12) Uani 1 1 d . . . . .
C65 C 0.5619(4) 0.2199(3) 0.9965(3) 0.0364(12) Uani 1 1 d . . . . .
H65A H 0.6272 0.2106 1.0013 0.044 Uiso 1 1 calc R U . . .
C66 C 0.5509(4) 0.2889(3) 0.9602(2) 0.0331(12) Uani 1 1 d . . . . .
C67 C 0.6334(4) 0.3452(3) 0.9328(3) 0.0369(12) Uani 1 1 d . . . . .
C68 C 0.5969(4) 0.4068(3) 0.9036(2) 0.0300(11) Uani 1 1 d . . . . .
C69 C 0.4904(4) 0.3875(3) 0.9126(2) 0.0260(10) Uani 1 1 d . . . . .
C70 C 0.4188(4) 0.4319(3) 0.8895(2) 0.0254(11) Uani 1 1 d . . . . .
C71 C 0.2404(4) 0.5138(3) 0.8148(3) 0.0346(12) Uani 1 1 d . . . . .
H71A H 0.1799 0.4965 0.7767 0.042 Uiso 1 1 calc R U . . .
H71B H 0.3016 0.5217 0.7920 0.042 Uiso 1 1 calc R U . . .
C72 C 0.2454(5) 0.6014(3) 0.8581(3) 0.0552(18) Uani 1 1 d . . . . .
H72A H 0.2489 0.6460 0.8268 0.083 Uiso 1 1 calc R U . . .
H72B H 0.3062 0.6198 0.8951 0.083 Uiso 1 1 calc R U . . .
H72C H 0.1844 0.5944 0.8801 0.083 Uiso 1 1 calc R U . . .
C73 C 0.0404(4) 0.4058(3) 0.8573(2) 0.0340(12) Uani 1 1 d . . . . .
H73A H -0.0116 0.3478 0.8433 0.041 Uiso 1 1 calc R U . . .
H73B H 0.0391 0.4383 0.8165 0.041 Uiso 1 1 calc R U . . .
C74 C 0.0135(4) 0.4566(4) 0.9202(3) 0.0428(14) Uani 1 1 d . . . . .
H74A H -0.0515 0.4683 0.9056 0.064 Uiso 1 1 calc R U . . .
H74B H 0.0672 0.5123 0.9363 0.064 Uiso 1 1 calc R U . . .
H74C H 0.0074 0.4216 0.9590 0.064 Uiso 1 1 calc R U . . .
C75 C -0.0802(4) 0.1610(4) 1.0174(3) 0.0443(14) Uani 1 1 d . . . . .
H75A H -0.1245 0.1054 1.0276 0.053 Uiso 1 1 calc R U . . .
H75B H -0.1066 0.1689 0.9690 0.053 Uiso 1 1 calc R U . . .
C76 C -0.0858(5) 0.2364(4) 1.0699(3) 0.0580(17) Uani 1 1 d . . . . .
H76A H -0.1570 0.2364 1.0674 0.087 Uiso 1 1 calc R U . . .
H76B H -0.0454 0.2920 1.0583 0.087 Uiso 1 1 calc R U . . .
H76C H -0.0587 0.2295 1.1179 0.087 Uiso 1 1 calc R U . . .
C77 C 0.0281(5) 0.0402(3) 1.1056(3) 0.0444(15) Uani 1 1 d . . . . .
H77A H 0.0503 -0.0133 1.0984 0.053 Uiso 1 1 calc R U . . .
H77B H -0.0474 0.0224 1.0951 0.053 Uiso 1 1 calc R U . . .
C78 C 0.0650(5) 0.0853(4) 1.1836(3) 0.0523(17) Uani 1 1 d . . . . .
H78A H 0.0402 0.0434 1.2153 0.078 Uiso 1 1 calc R U . . .
H78B H 0.0387 0.1357 1.1916 0.078 Uiso 1 1 calc R U . . .
H78C H 0.1397 0.1054 1.1934 0.078 Uiso 1 1 calc R U . . .
C79 C 0.3939(5) -0.0238(3) 1.1234(3) 0.0456(15) Uani 1 1 d . . . . .
H79A H 0.4427 -0.0579 1.1172 0.055 Uiso 1 1 calc R U . . .
H79B H 0.3246 -0.0626 1.1030 0.055 Uiso 1 1 calc R U . . .
C80 C 0.3991(6) 0.0044(4) 1.2027(3) 0.064(2) Uani 1 1 d . . . . .
H80A H 0.3772 -0.0478 1.2255 0.096 Uiso 1 1 calc R U . . .
H80B H 0.3542 0.0413 1.2091 0.096 Uiso 1 1 calc R U . . .
H80C H 0.4693 0.0376 1.2242 0.096 Uiso 1 1 calc R U . . .
C81 C 0.6094(5) 0.0837(4) 1.0882(3) 0.0540(17) Uani 1 1 d . . . . .
H81A H 0.6506 0.0946 1.0500 0.065 Uiso 1 1 calc R U . . .
H81B H 0.6011 0.0226 1.0968 0.065 Uiso 1 1 calc R U . . .
C82 C 0.6650(6) 0.1473(5) 1.1561(4) 0.081(2) Uani 1 1 d . . . . .
H82A H 0.7329 0.1405 1.1693 0.121 Uiso 1 1 calc R U . . .
H82B H 0.6260 0.1344 1.1945 0.121 Uiso 1 1 calc R U . . .
H82C H 0.6715 0.2077 1.1479 0.121 Uiso 1 1 calc R U . . .
C83 C 0.7365(5) 0.3333(4) 0.9324(4) 0.0574(18) Uani 1 1 d . . . . .
H83A H 0.7560 0.3082 0.9750 0.069 Uiso 1 1 calc R U . . .
H83B H 0.7869 0.3913 0.9345 0.069 Uiso 1 1 calc R U . . .
C84 C 0.7392(6) 0.2723(4) 0.8655(4) 0.071(2) Uani 1 1 d . . . . .
H84A H 0.8055 0.2609 0.8695 0.107 Uiso 1 1 calc R U . . .
H84B H 0.7285 0.3004 0.8236 0.107 Uiso 1 1 calc R U . . .
H84C H 0.6851 0.2167 0.8609 0.107 Uiso 1 1 calc R U . . .
C85 C 0.6639(4) 0.4754(3) 0.8682(3) 0.0331(12) Uani 1 1 d . . . . .
H85A H 0.6203 0.4956 0.8328 0.040 Uiso 1 1 calc R U . . .
H85B H 0.7081 0.4484 0.8427 0.040 Uiso 1 1 calc R U . . .
C86 C 0.7304(5) 0.5540(4) 0.9216(3) 0.0504(15) Uani 1 1 d . . . . .
H86A H 0.7746 0.5954 0.8971 0.076 Uiso 1 1 calc R U . . .
H86B H 0.7724 0.5340 0.9575 0.076 Uiso 1 1 calc R U . . .
H86C H 0.6869 0.5832 0.9447 0.076 Uiso 1 1 calc R U . . .
C87 C 0.3049(5) 0.1387(4) 0.7958(3) 0.0431(14) Uani 1 1 d . . . . .
C88 C 0.2030(5) 0.0024(4) 0.7528(3) 0.0448(14) Uani 1 1 d . . . . .
H88A H 0.1712 -0.0436 0.7143 0.054 Uiso 1 1 calc R U . . .
C89 C 0.1912(5) -0.0141(4) 0.8207(3) 0.0481(15) Uani 1 1 d . . . . .
H89A H 0.1539 -0.0698 0.8301 0.058 Uiso 1 1 calc R U . . .
C90 C 0.2370(5) 0.0557(4) 0.8735(3) 0.0507(15) Uani 1 1 d . . . . .
H90A H 0.2296 0.0474 0.9208 0.061 Uiso 1 1 calc R U . . .
C3S C -0.0804(10) 0.5463(7) 0.7252(6) 0.051(3) Uani 0.5 1 d . U P . .
H3SA H -0.0821 0.4883 0.7403 0.061 Uiso 0.5 1 calc R U P . .
Cl1 Cl -0.1915(3) 0.5614(2) 0.73568(17) 0.0693(10) Uani 0.5 1 d . . P . .
Cl2 Cl -0.0534(3) 0.5386(2) 0.63615(15) 0.0568(8) Uani 0.5 1 d . . P . .
Cl3 Cl 0.0254(3) 0.6210(3) 0.7772(2) 0.0822(12) Uani 0.5 1 d . . P . .
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'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N4 Mg1 N1 86.26(14) . .
N4 Mg1 N3 92.11(15) . .
N1 Mg1 N3 163.72(16) . .
N4 Mg1 N2 164.58(15) . .
N1 Mg1 N2 91.94(15) . .
N3 Mg1 N2 85.33(14) . .
N4 Mg1 N10 99.10(16) . .
N1 Mg1 N10 104.00(15) . .
N3 Mg1 N10 92.27(15) . .
N2 Mg1 N10 96.19(16) . .
N8 Mg2 N7 92.27(18) . .
N8 Mg2 N6 161.13(18) . .
N7 Mg2 N6 86.03(18) . .
N8 Mg2 N5 85.90(17) . .
N7 Mg2 N5 163.88(18) . .
N6 Mg2 N5 90.55(17) . .
N8 Mg2 N11 100.79(17) . .
N7 Mg2 N11 93.38(17) . .
N6 Mg2 N11 98.07(17) . .
N5 Mg2 N11 102.70(17) . .
C4 N1 C1 107.4(3) . .
C4 N1 Mg1 122.3(3) . .
C1 N1 Mg1 130.1(3) . .
C2S C1S H1C 109.5 . .
C2S C1S H1B 109.5 . .
H1C C1S H1B 109.5 . .
C2S C1S H1A 109.5 . .
H1C C1S H1A 109.5 . .
H1B C1S H1A 109.5 . .
N1S C2S C1S 178.5(7) . .
C9 N2 C6 106.6(3) . .
C9 N2 Mg1 129.0(3) . .
C6 N2 Mg1 123.8(3) . .
C11 N3 C14 106.2(3) . .
C11 N3 Mg1 129.6(3) . .
C14 N3 Mg1 123.0(3) . .
C16 N4 C19 107.0(3) . .
C16 N4 Mg1 122.1(3) . .
C19 N4 Mg1 129.8(3) . .
C54 N5 C51 108.0(4) . .
C54 N5 Mg2 122.3(3) . .
C51 N5 Mg2 129.2(3) . .
C56 N6 C59 106.2(4) . .
C56 N6 Mg2 125.2(3) . .
C59 N6 Mg2 128.4(4) . .
C64 N7 C61 107.1(4) . .
C64 N7 Mg2 123.0(3) . .
C61 N7 Mg2 128.9(4) . .
C66 N8 C69 106.9(4) . .
C66 N8 Mg2 121.2(3) . .
C69 N8 Mg2 130.8(3) . .
C38 N9 C45 110.1(3) . .
C38 N9 H9A 124.9 . .
C45 N9 H9A 124.9 . .
C88 N10 C87 115.4(5) . .
C88 N10 Mg1 112.2(4) . .
C87 N10 Mg1 132.4(4) . .
C90 N11 C87 114.4(5) . .
C90 N11 Mg2 112.8(3) . .
C87 N11 Mg2 132.4(4) . .
C87 N12 H12A 120.0 . .
C87 N12 H12B 120.0 . .
H12A N12 H12B 120.0 . .
N1 C1 C20 123.5(3) . .
N1 C1 C2 108.6(3) . .
C20 C1 C2 127.9(4) . .
C3 C2 C1 106.8(3) . .
C3 C2 C21 121.2(4) . .
C1 C2 C21 132.1(4) . .
C2 C3 C4 107.6(3) . .
C2 C3 C23 127.9(4) . .
C4 C3 C23 124.5(4) . .
N1 C4 C5 126.9(4) . .
N1 C4 C3 109.5(3) . .
C5 C4 C3 123.6(4) . .
C6 C5 C4 128.9(4) . .
C6 C5 H5A 115.6 . .
C4 C5 H5A 115.6 . .
N2 C6 C5 124.7(4) . .
N2 C6 C7 110.2(3) . .
C5 C6 C7 125.1(4) . .
C8 C7 C6 106.2(4) . .
C8 C7 C25 128.3(4) . .
C6 C7 C25 125.5(4) . .
C7 C8 C9 106.6(4) . .
C7 C8 C27 127.9(4) . .
C9 C8 C27 125.4(4) . .
N2 C9 C10 124.1(4) . .
N2 C9 C8 110.4(3) . .
C10 C9 C8 125.5(4) . .
C9 C10 C11 126.6(4) . .
C9 C10 H10A 116.7 . .
C11 C10 H10A 116.7 . .
N3 C11 C10 123.7(4) . .
N3 C11 C12 110.4(4) . .
C10 C11 C12 125.9(4) . .
C13 C12 C11 106.3(4) . .
C13 C12 C29 128.0(4) . .
C11 C12 C29 125.7(4) . .
C12 C13 C14 106.9(4) . .
C12 C13 C31 127.6(4) . .
C14 C13 C31 125.5(4) . .
N3 C14 C15 124.6(4) . .
N3 C14 C13 110.2(4) . .
C15 C14 C13 125.2(4) . .
C14 C15 C16 129.4(4) . .
C14 C15 H15A 115.3 . .
C16 C15 H15A 115.3 . .
N4 C16 C15 125.6(4) . .
N4 C16 C17 110.8(3) . .
C15 C16 C17 123.7(4) . .
C18 C17 C16 107.3(4) . .
C18 C17 C33 127.9(4) . .
C16 C17 C33 124.7(3) . .
C17 C18 C19 106.3(4) . .
C17 C18 C35 122.3(4) . .
C19 C18 C35 131.3(4) . .
N4 C19 C20 123.3(4) . .
N4 C19 C18 108.6(3) . .
C20 C19 C18 128.2(4) . .
C19 C20 C1 125.7(4) . .
C19 C20 C37 116.9(4) . .
C1 C20 C37 117.2(3) . .
C2 C21 C22 113.7(3) . .
C2 C21 H21A 108.8 . .
C22 C21 H21A 108.8 . .
C2 C21 H21B 108.8 . .
C22 C21 H21B 108.8 . .
H21A C21 H21B 107.7 . .
C21 C22 H22A 109.5 . .
C21 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C21 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C3 C23 C24 112.7(4) . .
C3 C23 H23A 109.1 . .
C24 C23 H23A 109.1 . .
C3 C23 H23B 109.1 . .
C24 C23 H23B 109.1 . .
H23A C23 H23B 107.8 . .
C23 C24 H24A 109.5 . .
C23 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C23 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C7 C25 C26 112.9(4) . .
C7 C25 H25A 109.0 . .
C26 C25 H25A 109.0 . .
C7 C25 H25B 109.0 . .
C26 C25 H25B 109.0 . .
H25A C25 H25B 107.8 . .
C25 C26 H26A 109.5 . .
C25 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C25 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C8 C27 C28 113.4(4) . .
C8 C27 H27A 108.9 . .
C28 C27 H27A 108.9 . .
C8 C27 H27B 108.9 . .
C28 C27 H27B 108.9 . .
H27A C27 H27B 107.7 . .
C27 C28 H28A 109.5 . .
C27 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C27 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C12 C29 C30 113.0(4) . .
C12 C29 H29A 109.0 . .
C30 C29 H29A 109.0 . .
C12 C29 H29B 109.0 . .
C30 C29 H29B 109.0 . .
H29A C29 H29B 107.8 . .
C29 C30 H30A 109.5 . .
C29 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C29 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C13 C31 C32 113.4(3) . .
C13 C31 H31A 108.9 . .
C32 C31 H31A 108.9 . .
C13 C31 H31B 108.9 . .
C32 C31 H31B 108.9 . .
H31A C31 H31B 107.7 . .
C31 C32 H32A 109.5 . .
C31 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C31 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C17 C33 C34 114.2(3) . .
C17 C33 H33A 108.7 . .
C34 C33 H33A 108.7 . .
C17 C33 H33B 108.7 . .
C34 C33 H33B 108.7 . .
H33A C33 H33B 107.6 . .
C33 C34 H34A 109.5 . .
C33 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C33 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C18 C35 C36 113.4(4) . .
C18 C35 H35A 108.9 . .
C36 C35 H35A 108.9 . .
C18 C35 H35B 108.9 . .
C36 C35 H35B 108.9 . .
H35A C35 H35B 107.7 . .
C35 C36 H36A 109.5 . .
C35 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C35 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C38 C37 C20 117.2(3) . .
C38 C37 H37A 108.0 . .
C20 C37 H37A 108.0 . .
C38 C37 H37B 108.0 . .
C20 C37 H37B 108.0 . .
H37A C37 H37B 107.2 . .
N9 C38 C39 107.4(3) . .
N9 C38 C37 123.3(3) . .
C39 C38 C37 129.3(4) . .
C38 C39 C42 107.6(4) . .
C38 C39 C40 124.5(4) . .
C42 C39 C40 127.8(4) . .
C39 C40 C41 114.8(4) . .
C39 C40 H40A 108.6 . .
C41 C40 H40A 108.6 . .
C39 C40 H40B 108.6 . .
C41 C40 H40B 108.6 . .
H40A C40 H40B 107.5 . .
C40 C41 H41A 109.5 . .
C40 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
C40 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
C45 C42 C39 107.6(4) . .
C45 C42 C43 125.5(4) . .
C39 C42 C43 126.9(4) . .
C42 C43 C44 113.7(4) . .
C42 C43 H43A 108.8 . .
C44 C43 H43A 108.8 . .
C42 C43 H43B 108.8 . .
C44 C43 H43B 108.8 . .
H43A C43 H43B 107.7 . .
C43 C44 H44A 109.5 . .
C43 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C43 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
C42 C45 N9 107.2(4) . .
C42 C45 C46 129.9(4) . .
N9 C45 C46 122.8(4) . .
C45 C46 C70 116.9(4) . .
C45 C46 H46A 108.1 . .
C70 C46 H46A 108.1 . .
C45 C46 H46B 108.1 . .
C70 C46 H46B 108.1 . .
H46A C46 H46B 107.3 . .
N5 C51 C70 123.9(4) . .
N5 C51 C52 107.9(4) . .
C70 C51 C52 128.2(4) . .
C53 C52 C51 107.0(4) . .
C53 C52 C71 121.9(5) . .
C51 C52 C71 131.0(4) . .
C52 C53 C54 106.7(4) . .
C52 C53 C73 128.1(4) . .
C54 C53 C73 125.2(4) . .
N5 C54 C55 126.8(4) . .
N5 C54 C53 110.2(4) . .
C55 C54 C53 122.9(5) . .
C56 C55 C54 128.6(5) . .
C56 C55 H55A 115.7 . .
C54 C55 H55A 115.7 . .
N6 C56 C55 124.1(4) . .
N6 C56 C57 111.1(4) . .
C55 C56 C57 124.8(5) . .
C58 C57 C56 105.5(5) . .
C58 C57 C75 128.1(4) . .
C56 C57 C75 126.5(5) . .
C57 C58 C59 107.0(4) . .
C57 C58 C77 129.0(5) . .
C59 C58 C77 123.9(5) . .
N6 C59 C60 124.5(5) . .
N6 C59 C58 110.2(4) . .
C60 C59 C58 125.3(4) . .
C61 C60 C59 126.5(4) . .
C61 C60 H60A 116.8 . .
C59 C60 H60A 116.8 . .
N7 C61 C60 123.9(5) . .
N7 C61 C62 109.4(5) . .
C60 C61 C62 126.6(5) . .
C63 C62 C61 107.7(4) . .
C63 C62 C79 128.2(5) . .
C61 C62 C79 124.1(6) . .
C62 C63 C81 128.4(5) . .
C62 C63 C64 105.6(5) . .
C81 C63 C64 125.6(5) . .
N7 C64 C65 125.6(4) . .
N7 C64 C63 110.2(5) . .
C65 C64 C63 124.2(5) . .
C64 C65 C66 128.0(5) . .
C64 C65 H65A 116.0 . .
C66 C65 H65A 116.0 . .
N8 C66 C65 126.7(5) . .
N8 C66 C67 110.1(4) . .
C65 C66 C67 123.2(5) . .
C68 C67 C66 107.3(5) . .
C68 C67 C83 126.9(5) . .
C66 C67 C83 125.7(5) . .
C67 C68 C69 106.4(4) . .
C67 C68 C85 120.9(5) . .
C69 C68 C85 132.6(4) . .
N8 C69 C70 122.8(4) . .
N8 C69 C68 109.2(4) . .
C70 C69 C68 127.9(4) . .
C51 C70 C69 125.8(4) . .
C51 C70 C46 117.6(4) . .
C69 C70 C46 116.5(4) . .
C52 C71 C72 113.1(4) . .
C52 C71 H71A 109.0 . .
C72 C71 H71A 109.0 . .
C52 C71 H71B 109.0 . .
C72 C71 H71B 109.0 . .
H71A C71 H71B 107.8 . .
C71 C72 H72A 109.5 . .
C71 C72 H72B 109.5 . .
H72A C72 H72B 109.5 . .
C71 C72 H72C 109.5 . .
H72A C72 H72C 109.5 . .
H72B C72 H72C 109.5 . .
C53 C73 C74 111.8(4) . .
C53 C73 H73A 109.2 . .
C74 C73 H73A 109.2 . .
C53 C73 H73B 109.2 . .
C74 C73 H73B 109.2 . .
H73A C73 H73B 107.9 . .
C73 C74 H74A 109.5 . .
C73 C74 H74B 109.5 . .
H74A C74 H74B 109.5 . .
C73 C74 H74C 109.5 . .
H74A C74 H74C 109.5 . .
H74B C74 H74C 109.5 . .
C57 C75 C76 112.6(5) . .
C57 C75 H75A 109.1 . .
C76 C75 H75A 109.1 . .
C57 C75 H75B 109.1 . .
C76 C75 H75B 109.1 . .
H75A C75 H75B 107.8 . .
C75 C76 H76A 109.5 . .
C75 C76 H76B 109.5 . .
H76A C76 H76B 109.5 . .
C75 C76 H76C 109.5 . .
H76A C76 H76C 109.5 . .
H76B C76 H76C 109.5 . .
C58 C77 C78 110.5(4) . .
C58 C77 H77A 109.5 . .
C78 C77 H77A 109.5 . .
C58 C77 H77B 109.5 . .
C78 C77 H77B 109.5 . .
H77A C77 H77B 108.1 . .
C77 C78 H78A 109.5 . .
C77 C78 H78B 109.5 . .
H78A C78 H78B 109.5 . .
C77 C78 H78C 109.5 . .
H78A C78 H78C 109.5 . .
H78B C78 H78C 109.5 . .
C62 C79 C80 112.5(4) . .
C62 C79 H79A 109.1 . .
C80 C79 H79A 109.1 . .
C62 C79 H79B 109.1 . .
C80 C79 H79B 109.1 . .
H79A C79 H79B 107.8 . .
C79 C80 H80A 109.5 . .
C79 C80 H80B 109.5 . .
H80A C80 H80B 109.5 . .
C79 C80 H80C 109.5 . .
H80A C80 H80C 109.5 . .
H80B C80 H80C 109.5 . .
C63 C81 C82 110.4(6) . .
C63 C81 H81A 109.6 . .
C82 C81 H81A 109.6 . .
C63 C81 H81B 109.6 . .
C82 C81 H81B 109.6 . .
H81A C81 H81B 108.1 . .
C81 C82 H82A 109.5 . .
C81 C82 H82B 109.5 . .
H82A C82 H82B 109.5 . .
C81 C82 H82C 109.5 . .
H82A C82 H82C 109.5 . .
H82B C82 H82C 109.5 . .
C67 C83 C84 111.8(5) . .
C67 C83 H83A 109.3 . .
C84 C83 H83A 109.3 . .
C67 C83 H83B 109.3 . .
C84 C83 H83B 109.3 . .
H83A C83 H83B 107.9 . .
C83 C84 H84A 109.5 . .
C83 C84 H84B 109.5 . .
H84A C84 H84B 109.5 . .
C83 C84 H84C 109.5 . .
H84A C84 H84C 109.5 . .
H84B C84 H84C 109.5 . .
C68 C85 C86 111.9(4) . .
C68 C85 H85A 109.2 . .
C86 C85 H85A 109.2 . .
C68 C85 H85B 109.2 . .
C86 C85 H85B 109.2 . .
H85A C85 H85B 107.9 . .
C85 C86 H86A 109.5 . .
C85 C86 H86B 109.5 . .
H86A C86 H86B 109.5 . .
C85 C86 H86C 109.5 . .
H86A C86 H86C 109.5 . .
H86B C86 H86C 109.5 . .
N11 C87 N12 116.8(5) . .
N11 C87 N10 126.1(5) . .
N12 C87 N10 116.6(5) . .
N10 C88 C89 123.4(6) . .
N10 C88 H88A 118.3 . .
C89 C88 H88A 118.3 . .
C90 C89 C88 115.2(6) . .
C90 C89 H89A 122.4 . .
C88 C89 H89A 122.4 . .
N11 C90 C89 124.4(5) . .
N11 C90 H90A 117.8 . .
C89 C90 H90A 117.8 . .
Cl1 C3S Cl3 115.8(7) . .
Cl1 C3S Cl2 116.8(5) . .
Cl3 C3S Cl2 106.2(8) . .
Cl1 C3S H3SA 105.7 . .
Cl3 C3S H3SA 105.7 . .
Cl2 C3S H3SA 105.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mg1 N4 2.070(4) .
Mg1 N1 2.073(3) .
Mg1 N3 2.090(4) .
Mg1 N2 2.093(4) .
Mg1 N10 2.233(4) .
Mg2 N8 2.060(5) .
Mg2 N7 2.066(4) .
Mg2 N6 2.093(5) .
Mg2 N5 2.097(4) .
Mg2 N11 2.212(4) .
N1 C4 1.369(5) .
N1 C1 1.383(5) .
C1S C2S 1.428(9) .
C1S H1C 0.9800 .
C1S H1B 0.9800 .
C1S H1A 0.9800 .
C2S N1S 1.130(8) .
N2 C9 1.365(5) .
N2 C6 1.366(5) .
N3 C11 1.359(5) .
N3 C14 1.366(5) .
N4 C16 1.365(5) .
N4 C19 1.388(5) .
N5 C54 1.353(6) .
N5 C51 1.385(6) .
N6 C56 1.361(7) .
N6 C59 1.372(6) .
N7 C64 1.353(7) .
N7 C61 1.379(6) .
N8 C66 1.359(6) .
N8 C69 1.389(6) .
N9 C38 1.377(5) .
N9 C45 1.382(5) .
N9 H9A 0.8800 .
N10 C88 1.311(7) .
N10 C87 1.349(7) .
N11 C90 1.324(7) .
N11 C87 1.340(6) .
N12 C87 1.348(7) .
N12 H12A 0.8800 .
N12 H12B 0.8800 .
C1 C20 1.420(6) .
C1 C2 1.473(5) .
C2 C3 1.355(6) .
C2 C21 1.511(5) .
C3 C4 1.453(5) .
C3 C23 1.502(6) .
C4 C5 1.397(6) .
C5 C6 1.386(6) .
C5 H5A 0.9500 .
C6 C7 1.459(6) .
C7 C8 1.367(6) .
C7 C25 1.495(6) .
C8 C9 1.451(6) .
C8 C27 1.497(6) .
C9 C10 1.390(6) .
C10 C11 1.403(6) .
C10 H10A 0.9500 .
C11 C12 1.456(6) .
C12 C13 1.350(6) .
C12 C29 1.511(6) .
C13 C14 1.448(5) .
C13 C31 1.506(6) .
C14 C15 1.388(6) .
C15 C16 1.409(5) .
C15 H15A 0.9500 .
C16 C17 1.430(6) .
C17 C18 1.372(6) .
C17 C33 1.495(6) .
C18 C19 1.472(6) .
C18 C35 1.502(6) .
C19 C20 1.418(5) .
C20 C37 1.517(5) .
C21 C22 1.519(6) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 C24 1.529(6) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 C26 1.533(6) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 C28 1.508(6) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 C30 1.518(7) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 C32 1.524(6) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 C34 1.531(6) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C35 C36 1.539(6) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C37 C38 1.496(6) .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C38 C39 1.380(6) .
C39 C42 1.426(6) .
C39 C40 1.503(6) .
C40 C41 1.517(7) .
C40 H40A 0.9900 .
C40 H40B 0.9900 .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
C42 C45 1.380(6) .
C42 C43 1.504(6) .
C43 C44 1.514(8) .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
C45 C46 1.486(6) .
C46 C70 1.519(6) .
C46 H46A 0.9900 .
C46 H46B 0.9900 .
C51 C70 1.408(7) .
C51 C52 1.469(7) .
C52 C53 1.370(7) .
C52 C71 1.516(6) .
C53 C54 1.446(6) .
C53 C73 1.503(7) .
C54 C55 1.403(7) .
C55 C56 1.388(7) .
C55 H55A 0.9500 .
C56 C57 1.460(7) .
C57 C58 1.371(7) .
C57 C75 1.496(8) .
C58 C59 1.452(8) .
C58 C77 1.506(6) .
C59 C60 1.392(7) .
C60 C61 1.382(8) .
C60 H60A 0.9500 .
C61 C62 1.447(7) .
C62 C63 1.362(8) .
C62 C79 1.512(7) .
C63 C81 1.461(8) .
C63 C64 1.473(6) .
C64 C65 1.376(7) .
C65 C66 1.403(7) .
C65 H65A 0.9500 .
C66 C67 1.449(7) .
C67 C68 1.364(7) .
C67 C83 1.492(8) .
C68 C69 1.460(7) .
C68 C85 1.519(7) .
C69 C70 1.423(7) .
C71 C72 1.533(7) .
C71 H71A 0.9900 .
C71 H71B 0.9900 .
C72 H72A 0.9800 .
C72 H72B 0.9800 .
C72 H72C 0.9800 .
C73 C74 1.530(7) .
C73 H73A 0.9900 .
C73 H73B 0.9900 .
C74 H74A 0.9800 .
C74 H74B 0.9800 .
C74 H74C 0.9800 .
C75 C76 1.514(8) .
C75 H75A 0.9900 .
C75 H75B 0.9900 .
C76 H76A 0.9800 .
C76 H76B 0.9800 .
C76 H76C 0.9800 .
C77 C78 1.547(7) .
C77 H77A 0.9900 .
C77 H77B 0.9900 .
C78 H78A 0.9800 .
C78 H78B 0.9800 .
C78 H78C 0.9800 .
C79 C80 1.529(7) .
C79 H79A 0.9900 .
C79 H79B 0.9900 .
C80 H80A 0.9800 .
C80 H80B 0.9800 .
C80 H80C 0.9800 .
C81 C82 1.533(9) .
C81 H81A 0.9900 .
C81 H81B 0.9900 .
C82 H82A 0.9800 .
C82 H82B 0.9800 .
C82 H82C 0.9800 .
C83 C84 1.542(10) .
C83 H83A 0.9900 .
C83 H83B 0.9900 .
C84 H84A 0.9800 .
C84 H84B 0.9800 .
C84 H84C 0.9800 .
C85 C86 1.524(7) .
C85 H85A 0.9900 .
C85 H85B 0.9900 .
C86 H86A 0.9800 .
C86 H86B 0.9800 .
C86 H86C 0.9800 .
C88 C89 1.385(7) .
C88 H88A 0.9500 .
C89 C90 1.370(8) .
C89 H89A 0.9500 .
C90 H90A 0.9500 .
C3S Cl1 1.655(13) .
C3S Cl3 1.721(12) .
C3S Cl2 1.802(13) .
C3S H3SA 1.0000 .
